1QZN

Crystal Structure Analysis of a type II cohesin domain from the cellulosome of Acetivibrio cellulolyticus

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		SIRAS MODEL BUILD INTO EXPERIMENTAL ELECTRON DENSITY MAP

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	ammonium sulfate, sodium acetate trihydrate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystal Properties
Matthews coefficient	Solvent content
2.67	53.94

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 55.088	α = 90
b = 55.088	β = 90
c = 112.553	γ = 120

Symmetry
Space Group	P 31 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	298	IMAGE PLATE	RIGAKU RAXIS IV	OSMIC confocal multi-layer mirrors	2002-02-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU ULTRAX 18	1.5418

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.9	47.68	99.8	0.072	0.072	20.8	8	16118	16118		-3	20

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.9	1.93	99.1		0.662	0.662	2.016	6	759

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SIRAS	THROUGHOUT	1.9	47.67	15308	15308	810	99.71	0.16133	0.16133	0.15933	0.19868	RANDOM	26.327

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-0.53	-0.27		-0.53		0.8

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.28
r_scangle_it	6.407
r_scbond_it	4.028
r_mcangle_it	2.848
r_angle_refined_deg	2.021
r_mcbond_it	1.489
r_angle_other_deg	0.91
r_symmetry_vdw_other	0.362
r_symmetry_vdw_refined	0.265
r_nbd_other	0.253

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.28
r_scangle_it	6.407
r_scbond_it	4.028
r_mcangle_it	2.848
r_angle_refined_deg	2.021
r_mcbond_it	1.489
r_angle_other_deg	0.91
r_symmetry_vdw_other	0.362
r_symmetry_vdw_refined	0.265
r_nbd_other	0.253
r_nbd_refined	0.25
r_xyhbond_nbd_refined	0.205
r_chiral_restr	0.123
r_nbtor_other	0.09
r_bond_refined_d	0.027
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1286
Nucleic Acid Atoms
Solvent Atoms	96
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
DENZO	data reduction
SCALEPACK	data scaling
MLPHARE	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.