Experiment: 4FXL

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1LDS

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	18-20% PEG 4000, 20% glycerol, 0.2M ammonium acetate, 0.1 M MES, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
1.91	35.74

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 76.22	α = 90
b = 28.42	β = 126.54
c = 52.26	γ = 90

Symmetry
Space Group	C 1 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	110	CCD	ADSC QUANTUM 4	Toroidal Zerodur mirror	2011-09-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	0.933	ESRF	ID14-1

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	1.4	18.8	98.4	0.066	0.066	10.1	3.1		17632			14.6

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	1.4	1.48	98.9		0.375	0.375	2.9	3.3	2542

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1LDS	1.4	18.8	16709	892	97.89	0.13275	0.12995	0.18616	RANDOM	14.763

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]
0.06		-0.02	-0.09		-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.938
r_dihedral_angle_4_deg	25.519
r_dihedral_angle_3_deg	13.541
r_scangle_it	7.949
r_dihedral_angle_1_deg	7.046
r_scbond_it	5.749
r_mcangle_it	5.615
r_mcbond_it	4.359
r_rigid_bond_restr	2.564
r_angle_refined_deg	2.048

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.938
r_dihedral_angle_4_deg	25.519
r_dihedral_angle_3_deg	13.541
r_scangle_it	7.949
r_dihedral_angle_1_deg	7.046
r_scbond_it	5.749
r_mcangle_it	5.615
r_mcbond_it	4.359
r_rigid_bond_restr	2.564
r_angle_refined_deg	2.048
r_mcbond_other	1.672
r_angle_other_deg	0.993
r_chiral_restr	0.15
r_bond_refined_d	0.027
r_gen_planes_refined	0.012
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	837
Nucleic Acid Atoms
Solvent Atoms	100
Heterogen Atoms	12

Software

Software
Software Name	Purpose
MxCuBE	data collection
PHASER	phasing
REFMAC	refinement
MOSFLM	data reduction
SCALA	data scaling

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.