Experiment: 3NZN

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	0.2M (NH4)2SO4, 20% PEG3350, 0.1M Na-hepes, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.02	39.02

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 109.423	α = 90
b = 31.542	β = 109.12
c = 57.935	γ = 90

Symmetry
Space Group	C 1 2 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	mirrors	2009-03-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.9794	APS	19-ID

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	1.1	51.69	87.66	0.072	21.24	4.2	72315	63391	1	1

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	1.129	35.67		0.489	1	1.4	5273

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Cut-off Sigma (F)	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	1.1	51.69	1	1	72315	63391	3410	87.66	0.14907	0.14678	0.18928	RANDOM	12.44

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]
1.51		1.46	-0.05		-0.5

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.056
r_dihedral_angle_3_deg	14.837
r_dihedral_angle_4_deg	14.1
r_scangle_it	8.46
r_dihedral_angle_1_deg	6.015
r_scbond_it	5.931
r_mcangle_it	3.559
r_rigid_bond_restr	2.665
r_angle_refined_deg	2.637
r_mcbond_it	2.48

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.056
r_dihedral_angle_3_deg	14.837
r_dihedral_angle_4_deg	14.1
r_scangle_it	8.46
r_dihedral_angle_1_deg	6.015
r_scbond_it	5.931
r_mcangle_it	3.559
r_rigid_bond_restr	2.665
r_angle_refined_deg	2.637
r_mcbond_it	2.48
r_mcbond_other	1.259
r_angle_other_deg	1.25
r_chiral_restr	0.164
r_bond_refined_d	0.031
r_gen_planes_refined	0.012
r_bond_other_d	0.002
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1637
Nucleic Acid Atoms
Solvent Atoms	264
Heterogen Atoms	26

Software

Software
Software Name	Purpose
SBC-Collect	data collection
HKL-3000	phasing
REFMAC	refinement
HKL-3000	data reduction
HKL-3000	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.