Experiment: 3HGZ

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	291	pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
3.9	68.49

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 262.868	α = 90
b = 262.868	β = 90
c = 90.854	γ = 120

Symmetry
Space Group	P 65

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	273	CCD				M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97323	APS	19-ID

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	2.91	50	99.9	0.08		5.7	79043	79043	1	1

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)
	2.91	2.982	99.2		0.332			7788

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Cut-off Sigma (F)	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	MOLECULAR REPLACEMENT	THROUGHOUT	2.91	49.69	1	1	79045	75049	3963	99.85	0.1782	0.17579	0.22388	RANDOM	56.643

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

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.123
r_dihedral_angle_3_deg	19.942
r_dihedral_angle_4_deg	19.877
r_dihedral_angle_1_deg	5.984
r_scangle_it	2.832
r_scbond_it	1.607
r_angle_refined_deg	1.406
r_mcangle_it	1.054
r_mcbond_it	0.603
r_nbtor_refined	0.318

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.123
r_dihedral_angle_3_deg	19.942
r_dihedral_angle_4_deg	19.877
r_dihedral_angle_1_deg	5.984
r_scangle_it	2.832
r_scbond_it	1.607
r_angle_refined_deg	1.406
r_mcangle_it	1.054
r_mcbond_it	0.603
r_nbtor_refined	0.318
r_symmetry_hbond_refined	0.262
r_nbd_refined	0.241
r_xyhbond_nbd_refined	0.169
r_symmetry_vdw_refined	0.169
r_chiral_restr	0.096
r_bond_refined_d	0.012
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	15807
Nucleic Acid Atoms
Solvent Atoms	347
Heterogen Atoms	2

Software

Software
Software Name	Purpose
HKL-3000	data collection
PHASES	phasing
REFMAC	refinement
HKL-3000	data reduction
HKL-3000	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.