Experiment: 2QRX

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	2.0M ammonium sulfate, 2% MPD, 5% glycerol, 100mM MES buffer, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
5.9	78.8

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 152.778	α = 90
b = 152.778	β = 90
c = 94.007	γ = 120

Symmetry
Space Group	P 62 2 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	IMAGE PLATE	RIGAKU RAXIS IIC	OSMIC mirror	2004-09-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5418

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	3.6	20	93.7	0.106	13.3	2.8	7311	7311			51

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)
	3.6	3.79	91.4		0.412	2.8	3	1012

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 1J1J	3.6	20	7311	7308	335	100	0.217	0.215	0.249	RANDOM	65.4

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]
-4.16	-2.08		-4.16		6.24

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.079
r_dihedral_angle_3_deg	21.146
r_dihedral_angle_4_deg	20.632
r_dihedral_angle_1_deg	6.337
r_scangle_it	3.757
r_scbond_it	2.068
r_angle_refined_deg	1.804
r_mcangle_it	1.512
r_mcbond_it	0.78
r_nbtor_refined	0.338

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.079
r_dihedral_angle_3_deg	21.146
r_dihedral_angle_4_deg	20.632
r_dihedral_angle_1_deg	6.337
r_scangle_it	3.757
r_scbond_it	2.068
r_angle_refined_deg	1.804
r_mcangle_it	1.512
r_mcbond_it	0.78
r_nbtor_refined	0.338
r_nbd_refined	0.278
r_symmetry_vdw_refined	0.219
r_xyhbond_nbd_refined	0.185
r_chiral_restr	0.117
r_bond_refined_d	0.017
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1502
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
SCALA	data scaling
AMoRE	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.