Experiment: 3KSV

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	9.2	293	protein buffer 25 mM HEPES pH 7.25, 125 mM NaCl; crystallization buffer 0.1 M TRIX/Glycine pH 9.2, 0.2 M MgCl2, 28% PEG 4000, vapor diffusion, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.09	41.17

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 52.628	α = 90
b = 67.764	β = 90
c = 76.182	γ = 90

Symmetry
Space Group	C 2 2 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	CCD	ADSC QUANTUM 315		2003-07-08		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2	0.9784	ALS	8.2.2

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	1.9	40	79.5	0.067	13.4	6.5		8847

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	1.9	1.97	53.8		0.229		5.8	586

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	1.9	40	8787	414	79.33	0.2	0.198	0.226	RANDOM	23.938

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]
-44.61			102.01		-57.4

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.312
r_dihedral_angle_3_deg	14.024
r_dihedral_angle_4_deg	8.983
r_dihedral_angle_1_deg	6.131
r_scangle_it	3.064
r_scbond_it	1.869
r_angle_refined_deg	1.311
r_mcangle_it	1.155
r_angle_other_deg	0.877
r_mcbond_it	0.598

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.312
r_dihedral_angle_3_deg	14.024
r_dihedral_angle_4_deg	8.983
r_dihedral_angle_1_deg	6.131
r_scangle_it	3.064
r_scbond_it	1.869
r_angle_refined_deg	1.311
r_mcangle_it	1.155
r_angle_other_deg	0.877
r_mcbond_it	0.598
r_mcbond_other	0.126
r_chiral_restr	0.078
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1049
Nucleic Acid Atoms
Solvent Atoms	24
Heterogen Atoms	1

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data reduction
BALBES	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.