Experiment: 3K19

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	8	293	0.4 M NaH2PO4/1.6 M K2HPO4, 0.2M sodium chloride, 0.1M Imidazole pH 8, VAPOR DIFFUSION, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
4.35	71.75

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 136.708	α = 90
b = 210.522	β = 100.49
c = 137.042	γ = 90

Symmetry
Space Group	P 1 21 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	CCD	ADSC QUANTUM 315r		2008-12-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.1	1.00	ALS	8.2.1

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	3.8	100	99.9	0.137	0.137	9.233	3.8		74966		-3

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)
	3.8	3.87	100		0.488	0.488	2.667

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 2OMF	3.79	49.57	71179	71179	3787	49.57	0.28056	0.28017	0.28794	RANDOM	78.133

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]
3.55		3.39	-3.05		0.73

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.007
r_dihedral_angle_4_deg	14.737
r_dihedral_angle_3_deg	11.579
r_dihedral_angle_1_deg	4.19
r_angle_refined_deg	0.65
r_scangle_it	0.477
r_scbond_it	0.272
r_mcangle_it	0.185
r_mcbond_it	0.09
r_chiral_restr	0.044

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.007
r_dihedral_angle_4_deg	14.737
r_dihedral_angle_3_deg	11.579
r_dihedral_angle_1_deg	4.19
r_angle_refined_deg	0.65
r_scangle_it	0.477
r_scbond_it	0.272
r_mcangle_it	0.185
r_mcbond_it	0.09
r_chiral_restr	0.044
r_bond_refined_d	0.004
r_gen_planes_refined	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	31524
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software Name	Purpose
HKL-2000	data collection
BALBES	phasing
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	data scaling

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.