Experiment: 3FVZ

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.8	293	0.1M sodium acetate pH=4.8, 0.2mM zinc(II) acetate, 0.2mM iron(III) chloride - 0.2ml mother liquor in reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.59	52.42

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 52.176	α = 90
b = 75.056	β = 90
c = 97.474	γ = 90

Symmetry
Space Group	P 21 21 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	ADSC QUANTUM 4r		2007-11-18	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X4A	1.28241	NSLS	X4A

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.35	39.22	99.7	0.06	60.9	11.3	16524	16524

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.35	2.43	96.9		0.49	4.2	7.9	1560

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	2.35	39.22	16524	15620	847	99.63	0.20615	0.20321	0.26333	RANDOM	55.026

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]
-1.03			3.19		-2.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.686
r_dihedral_angle_4_deg	21.375
r_dihedral_angle_3_deg	17.18
r_dihedral_angle_1_deg	7.147
r_angle_refined_deg	1.215
r_scangle_it	1.112
r_scbond_it	0.773
r_mcangle_it	0.562
r_mcbond_it	0.328
r_nbtor_refined	0.307

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.686
r_dihedral_angle_4_deg	21.375
r_dihedral_angle_3_deg	17.18
r_dihedral_angle_1_deg	7.147
r_angle_refined_deg	1.215
r_scangle_it	1.112
r_scbond_it	0.773
r_mcangle_it	0.562
r_mcbond_it	0.328
r_nbtor_refined	0.307
r_nbd_refined	0.193
r_symmetry_hbond_refined	0.164
r_symmetry_vdw_refined	0.163
r_xyhbond_nbd_refined	0.121
r_chiral_restr	0.088
r_metal_ion_refined	0.074
r_bond_refined_d	0.008
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2609
Nucleic Acid Atoms
Solvent Atoms	148
Heterogen Atoms	19

Software

Software
Software Name	Purpose
SHARP	phasing
REFMAC	refinement
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.