Experiment: 3I4O

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.5	292	12-16% (w/v) PEG 8000, 50-200mM KCl and 8-16% (v/v) glycerol, pH 4.5, vapor diffusion, hanging drop, temperature 292K

Crystal Properties
Matthews coefficient	Solvent content
2.17	43.34

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 73.95	α = 90
b = 76.54	β = 90
c = 28.03	γ = 90

Symmetry
Space Group	P 21 21 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 165 mm		2006-04-06		SAD
2	1	100	CCD	MAR CCD 165 mm		2006-08-17

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7A	0.9749	EMBL/DESY, HAMBURG	BW7A
2	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7A	0.9201	EMBL/DESY, HAMBURG	BW7A

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	1.47	38.27	98.2	0.086	16.5	7.2	27919	27447	3.3	4.5	17.1

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	1.47	1.5	97		0.359		6.7	1317

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	1.47	26.3	27919	27447	1376	98.21	0.16	0.159	0.182	RANDOM	21.39

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]
-0.7			0.05		0.65

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.437
r_dihedral_angle_4_deg	16.008
r_dihedral_angle_3_deg	12.747
r_scangle_it	5.933
r_sphericity_bonded	5.629
r_dihedral_angle_1_deg	5.453
r_scbond_it	3.779
r_mcangle_it	2.905
r_rigid_bond_restr	2.083
r_mcbond_it	1.909

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.437
r_dihedral_angle_4_deg	16.008
r_dihedral_angle_3_deg	12.747
r_scangle_it	5.933
r_sphericity_bonded	5.629
r_dihedral_angle_1_deg	5.453
r_scbond_it	3.779
r_mcangle_it	2.905
r_rigid_bond_restr	2.083
r_mcbond_it	1.909
r_angle_refined_deg	1.566
r_chiral_restr	0.115
r_bond_refined_d	0.016
r_gen_planes_refined	0.01

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1112
Nucleic Acid Atoms
Solvent Atoms	163
Heterogen Atoms

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
SHELX	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
BEST	data collection
SHELXD	phasing

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.