Experiment: 3OQE

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	14.4% PEG 8000, 20% glycerol, 0.16M calcium acetate, 80mM cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.99	58.92

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 109.048	α = 90
b = 109.048	β = 90
c = 62.231	γ = 120

Symmetry
Space Group	P 31 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	IMAGE PLATE	RIGAKU RAXIS IV++		2008-07-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU FR-E SUPERBRIGHT	1.54178

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	1.9	47.22	100	0.069	14.2	9.19	32952	32952

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.9	1.97	100

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	2D2J	1.9	21.67	31134	31134	1669	96.87	0.17824	0.17824	0.17569	0.22823	RANDOM	23.323

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]
0.01			0.01		-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.403
r_dihedral_angle_4_deg	16.696
r_dihedral_angle_3_deg	13.267
r_dihedral_angle_1_deg	6.208
r_scangle_it	3.684
r_scbond_it	2.32
r_angle_refined_deg	1.471
r_mcangle_it	1.245
r_mcbond_it	0.821
r_symmetry_hbond_refined	0.451

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.403
r_dihedral_angle_4_deg	16.696
r_dihedral_angle_3_deg	13.267
r_dihedral_angle_1_deg	6.208
r_scangle_it	3.684
r_scbond_it	2.32
r_angle_refined_deg	1.471
r_mcangle_it	1.245
r_mcbond_it	0.821
r_symmetry_hbond_refined	0.451
r_nbtor_refined	0.302
r_symmetry_vdw_refined	0.238
r_nbd_refined	0.214
r_xyhbond_nbd_refined	0.198
r_chiral_restr	0.116
r_bond_refined_d	0.016
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2510
Nucleic Acid Atoms
Solvent Atoms	487
Heterogen Atoms	10

Software

Software
Software Name	Purpose
CrystalClear	data collection
REFMAC	refinement
CrystalClear	data reduction
CrystalClear	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.