Experiment: 2OAN

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	1.6 M (NH4)2SO4, 0.1 M HEPES, 0.1 M NaCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.65	53.58

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 119.174	α = 90
b = 222.589	β = 90
c = 133.719	γ = 90

Symmetry
Space Group	C 2 2 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	MARMOSAIC 225 mm CCD	Mirrors	2006-02-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.00000	SLS	X06SA

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	2.6	33.98	94.7	0.129	0.129	9.34	3.6	52031	52031		-3	39

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)
1	2.6	2.68	76.4		0.646	0.646	1.72	2.7	3616

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1J6Z	2.606	33.98	50920	48371	2548	100	0.21383	0.21383	0.20991	0.28812	RANDOM	38.128

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]
5.95			-2.01		-3.94

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.387
r_dihedral_angle_3_deg	17.186
r_dihedral_angle_4_deg	16.196
r_dihedral_angle_1_deg	5.333
r_scangle_it	1.701
r_angle_refined_deg	1.389
r_scbond_it	1.07
r_mcangle_it	0.553
r_mcbond_it	0.328
r_nbtor_refined	0.307

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.387
r_dihedral_angle_3_deg	17.186
r_dihedral_angle_4_deg	16.196
r_dihedral_angle_1_deg	5.333
r_scangle_it	1.701
r_angle_refined_deg	1.389
r_scbond_it	1.07
r_mcangle_it	0.553
r_mcbond_it	0.328
r_nbtor_refined	0.307
r_symmetry_vdw_refined	0.218
r_nbd_refined	0.207
r_symmetry_hbond_refined	0.191
r_xyhbond_nbd_refined	0.17
r_metal_ion_refined	0.133
r_chiral_restr	0.088
r_bond_refined_d	0.01
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	11024
Nucleic Acid Atoms
Solvent Atoms	502
Heterogen Atoms	153

Software

Software
Software Name	Purpose
REFMAC	refinement
MAR345	data collection
XDS	data reduction
XSCALE	data scaling
PHASER	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.