Experiment: 2OYY

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	290	19-20 % PEG 3350, 0.1-0.5 M NH4I, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K

Crystal Properties
Matthews coefficient	Solvent content
1.99	38.15

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 173.71	α = 90
b = 173.71	β = 90
c = 45.88	γ = 120

Symmetry
Space Group	H 3

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	MAR scanner 345 mm plate		2005-12-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	ENRAF-NONIUS FR591	1.5817

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	2.5	86.71	98.1			35734	35356		-3

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	2.5	2.6	98.1		3.8

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	2.5	86.71	17867	16942	911	99.93	0.23599	0.23599	0.23421	0.26867	RANDOM	3.796

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]
-0.46	-0.23		-0.46		0.68

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.003
r_dihedral_angle_3_deg	17.335
r_dihedral_angle_4_deg	10.189
r_dihedral_angle_1_deg	4.057
r_scangle_it	1.497
r_angle_refined_deg	1.317
r_scbond_it	0.924
r_mcangle_it	0.489
r_nbtor_refined	0.314
r_symmetry_vdw_refined	0.283

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.003
r_dihedral_angle_3_deg	17.335
r_dihedral_angle_4_deg	10.189
r_dihedral_angle_1_deg	4.057
r_scangle_it	1.497
r_angle_refined_deg	1.317
r_scbond_it	0.924
r_mcangle_it	0.489
r_nbtor_refined	0.314
r_symmetry_vdw_refined	0.283
r_mcbond_it	0.254
r_nbd_refined	0.252
r_symmetry_hbond_refined	0.209
r_xyhbond_nbd_refined	0.136
r_chiral_restr	0.079
r_bond_refined_d	0.012
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4376
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	356

Software

Software
Software Name	Purpose
MAR345dtb	data collection
SHARP	phasing
REFMAC	refinement
MAR345	data collection
XDS	data reduction
XSCALE	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.