1SWY

Use of a Halide Binding Site to Bypass the 1000-atom Limit to Ab initio Structure Determination

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.7	277	sodium:potassium phosphate, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K, pH 6.70

Crystal Properties
Matthews coefficient	Solvent content
2.68	53.72

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 60.199	α = 90
b = 60.199	β = 90
c = 95.242	γ = 120

Symmetry
Space Group	P 32 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	100	IMAGE PLATE	MAR scanner 345 mm plate		2000-12-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-1		SSRL	BL9-1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.06	22	96.3	0.052	7.4	11.1		87349

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.06	1.12	91.4		0.304	4	3.2

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	SAD	RFREE	1.06	22	87349	4321	96.3	0.123	0.123		0.147	RANDOM

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]

Coordinate Error
Structure Solution Method	Refinement High Resolution	Refinement Low Resolution
13

RMS Deviations
Key	Refinement Restraint Deviation
s_from_restr_planes	0.349
s_approx_iso_adps	0.096
s_zero_chiral_vol	0.087
s_non_zero_chiral_vol	0.082
s_similar_adp_cmpnt	0.049
s_angle_d	0.031
s_anti_bump_dis_restr	0.029
s_bond_d	0.015
s_rigid_bond_adp_cmpnt	0.005
s_similar_dist

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1412
Nucleic Acid Atoms
Solvent Atoms	334
Heterogen Atoms	20

Software

Software
Software Name	Purpose
MAR345	data collection
SCALA	data scaling
SHELXD	phasing
SHELXL-97	refinement
MOSFLM	data reduction
CCP4	data scaling
SHELXE	model building

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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 R01GM133198.