Experiment: 3KR3

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	5.3	293	18.5% PEG 6000, 118mM CaCl2, 10% (v/v) PCB buffer (propionate-cacodylate-bis-tris propane buffer), pH 5.3, vapor diffusion, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.6	52.68

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 50.667	α = 90
b = 106.921	β = 90
c = 110.657	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	CCD	ADSC QUANTUM 210r		2008-05-01		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX1	0.95363	Australian Synchrotron	MX1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.2	37.4	89.6			31276	26600

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.2	2.257	90.78				1934

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	2.2	37.37	26600	1421	89.59	0.202	0.199	0.251	RANDOM	26.389

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]
2.66			-1.29		-1.37

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.867
r_dihedral_angle_4_deg	19.733
r_dihedral_angle_3_deg	16.977
r_dihedral_angle_1_deg	7.117
r_scangle_it	3.461
r_scbond_it	2.433
r_angle_refined_deg	1.78
r_mcangle_it	1.655
r_mcbond_it	0.958
r_nbtor_refined	0.303

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.867
r_dihedral_angle_4_deg	19.733
r_dihedral_angle_3_deg	16.977
r_dihedral_angle_1_deg	7.117
r_scangle_it	3.461
r_scbond_it	2.433
r_angle_refined_deg	1.78
r_mcangle_it	1.655
r_mcbond_it	0.958
r_nbtor_refined	0.303
r_nbd_refined	0.219
r_symmetry_vdw_refined	0.195
r_xyhbond_nbd_refined	0.188
r_symmetry_hbond_refined	0.113
r_chiral_restr	0.111
r_bond_refined_d	0.017
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3732
Nucleic Acid Atoms
Solvent Atoms	194
Heterogen Atoms	16

Software

Software
Software Name	Purpose
MOSFLM	data reduction
SCALA	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
ADSC	data collection

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.