Experiment: 1ZHI

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	Tris, NaCl, Ammonium Sulfate, pH 7.5, temperature 298K, VAPOR DIFFUSION, HANGING DROP

Crystal Properties
Matthews coefficient	Solvent content
2.86	56.7

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 72.151	α = 90
b = 72.151	β = 90
c = 310.89	γ = 120

Symmetry
Space Group	P 61 2 2

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	MARRESEARCH		2004-11-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-ID-B	0.9793	APS	14-ID-B

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	2.7	62	98.7			14005	14005

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	2.7	2.85	98.7

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	MOLECULAR REPLACEMENT	THROUGHOUT	2.7	18	13146	13146	696	98.48	0.2338	0.2338	0.23082	0.29323	RANDOM	28.218

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]
0.18	0.09		0.18		-0.26

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.47
r_scangle_it	2.308
r_scbond_it	1.36
r_mcangle_it	1.097
r_angle_refined_deg	1.02
r_mcbond_it	0.583
r_symmetry_vdw_refined	0.288
r_nbd_refined	0.22
r_symmetry_hbond_refined	0.19
r_xyhbond_nbd_refined	0.146

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.47
r_scangle_it	2.308
r_scbond_it	1.36
r_mcangle_it	1.097
r_angle_refined_deg	1.02
r_mcbond_it	0.583
r_symmetry_vdw_refined	0.288
r_nbd_refined	0.22
r_symmetry_hbond_refined	0.19
r_xyhbond_nbd_refined	0.146
r_chiral_restr	0.077
r_bond_refined_d	0.011
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2633
Nucleic Acid Atoms
Solvent Atoms	66
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data reduction
SCALEPACK	data scaling
AMoRE	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.