Experiment: 3QXF

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.2	293	30-40% PEG300, 0.1M sodium citrate/phosphate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.29	46.3

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 54.817	α = 69.96
b = 87.933	β = 74.36
c = 91.754	γ = 78.22

Symmetry
Space Group	P 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	MARMOSAIC 300 mm CCD	Si 111, Rosenbaum-Rock double-crystal monochromator, sagitally focusing 2nd crystal, Rosenbaum-Rock vertical focusing mirror	2010-10-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	0.97874	APS	22-ID

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	1.85	50	99			131388	121857	1.5	2

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	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	1.85	24.1	2	131388	121857	6479	97.69	0.13787	0.13571	0.17793	RANDOM	13.13

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]
0.17	-0.17	0.53	-0.66	0.16	0.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.242
r_dihedral_angle_4_deg	19.076
r_dihedral_angle_3_deg	12.834
r_dihedral_angle_1_deg	6.206
r_scangle_it	5.148
r_scbond_it	3.818
r_rigid_bond_restr	2.985
r_mcangle_it	2.458
r_mcbond_it	1.789
r_angle_refined_deg	0.921

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.242
r_dihedral_angle_4_deg	19.076
r_dihedral_angle_3_deg	12.834
r_dihedral_angle_1_deg	6.206
r_scangle_it	5.148
r_scbond_it	3.818
r_rigid_bond_restr	2.985
r_mcangle_it	2.458
r_mcbond_it	1.789
r_angle_refined_deg	0.921
r_chiral_restr	0.081
r_gen_planes_refined	0.017
r_bond_refined_d	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	10888
Nucleic Acid Atoms
Solvent Atoms	1517
Heterogen Atoms

Software

Software
Software Name	Purpose
HKL-2000	data collection
X-PLOR	model building
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	data scaling
X-PLOR	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.