Experiment: 6S6A

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	100mM MOPSO, Bis-Tris pH 6.5, 40mM polyamines ( mixture of spermine tetrahydrochloride, spermidine trihydrochloride, 1,4. diaminobutane dihydrochloride, 0.1 M D/L-ornithine monohydrochloride), 10% (w/v) PEG 8000. 20% (v/v) 1,5 - Pentanediol and 24 % (v/v) glycerol.

Crystal Properties
Matthews coefficient	Solvent content
2.36	47.92

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 72.103	α = 90
b = 81.856	β = 90
c = 244.076	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS EIGER X 4M		2017-10-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE MASSIF-3	0.9677	ESRF	MASSIF-3

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	CC (Half)	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	2.63	46.62	98	0.065	0.07	0.999	17.91	6.787		43123			83.533

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.63	2.79	97.6		1.26	1.362	0.587	1.24	6.886

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	2.63	46.62	41018	2105	98.01	0.1992	0.1954	0.2746	RANDOM	89.865

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]
-0.83			-2.32		3.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.516
r_dihedral_angle_3_deg	20.657
r_dihedral_angle_4_deg	20.165
r_dihedral_angle_1_deg	8.643
r_angle_refined_deg	1.85
r_angle_other_deg	1.283
r_chiral_restr	0.08
r_bond_refined_d	0.013
r_gen_planes_refined	0.01
r_gen_planes_other	0.008

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.516
r_dihedral_angle_3_deg	20.657
r_dihedral_angle_4_deg	20.165
r_dihedral_angle_1_deg	8.643
r_angle_refined_deg	1.85
r_angle_other_deg	1.283
r_chiral_restr	0.08
r_bond_refined_d	0.013
r_gen_planes_refined	0.01
r_gen_planes_other	0.008
r_bond_other_d	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	9314
Nucleic Acid Atoms
Solvent Atoms	73
Heterogen Atoms	143

Software

Software
Software Name	Purpose
REFMAC	refinement
XDS	data reduction
XSCALE	data scaling
PHASER	phasing
PDB_EXTRACT	data extraction

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.