Experiment: 2ZOF

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.4	277	20% PEG 3350, 20% GLYCEROL, 0.2M HF, 25MH TRIS-HCL, 50MM NACL, 0.2MM MNCL2, 1MM DTT, 30MM BESTATIN, pH 7.40, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.46	50.06

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 54.496	α = 90
b = 199.181	β = 118.92
c = 55.215	γ = 90

Symmetry
Space Group	P 1 21 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 210		2005-02-07	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE AR-NW12A	1.8926, 1.8941, 1.7926	Photon Factory	AR-NW12A

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	2.3	50	86.8	0.058		6.6		39799			46.5

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)
	2.3	2.38	30.9		0.235		3.1

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	MAD	THROUGHOUT	2.3	43.03	37748	2016	86.9	0.194	0.192	0.239	RANDOM	46.17

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		-0.02	-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.179
r_dihedral_angle_4_deg	23.006
r_dihedral_angle_3_deg	16.296
r_dihedral_angle_1_deg	6.29
r_scangle_it	3.641
r_scbond_it	2.202
r_mcangle_it	1.47
r_angle_refined_deg	1.424
r_mcbond_it	0.876
r_symmetry_vdw_refined	0.317

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.179
r_dihedral_angle_4_deg	23.006
r_dihedral_angle_3_deg	16.296
r_dihedral_angle_1_deg	6.29
r_scangle_it	3.641
r_scbond_it	2.202
r_mcangle_it	1.47
r_angle_refined_deg	1.424
r_mcbond_it	0.876
r_symmetry_vdw_refined	0.317
r_nbtor_refined	0.304
r_nbd_refined	0.221
r_xyhbond_nbd_refined	0.18
r_chiral_restr	0.097
r_symmetry_hbond_refined	0.068
r_bond_refined_d	0.013
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	7458
Nucleic Acid Atoms
Solvent Atoms	472
Heterogen Atoms	48

Software

Software
Software Name	Purpose
SHARP	phasing
REFMAC	refinement
HKL-2000	data collection
HKL-2000	data reduction
HKL-2000	data scaling

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.