Experiment: 1QHV

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4		100 MM SODIUM ACETATE 25 % (V/V) GLYCEROL 1-1.5 M AMMONIUM SULPHATE PH 4.0 WITH ACETIC ACID

Crystal Properties
Matthews coefficient	Solvent content
2.96	58

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 95.35	α = 90
b = 95.35	β = 90
c = 48.8	γ = 120

Symmetry
Space Group	P 3 2 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	IMAGE PLATE	MARRESEARCH		1997-04-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID2		ESRF	ID2

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	1.51	10.97	91.8	0.073	7.3	4.7		36820			13.2

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	1.51	1.59	55.3		0.172	3.6	1.4

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1KNB	1.51	10.97	35701	1119	91.8	0.109	0.143	RANDOM	23.07

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	30.7
p_staggered_tor	11.6
p_scangle_it	10.864
p_scbond_it	9.208
p_mcangle_it	6.892
p_mcbond_it	5.846
p_planar_tor	4.9
p_xhyhbond_nbd	0.3
p_multtor_nbd	0.263
p_singtor_nbd	0.176

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	30.7
p_staggered_tor	11.6
p_scangle_it	10.864
p_scbond_it	9.208
p_mcangle_it	6.892
p_mcbond_it	5.846
p_planar_tor	4.9
p_xhyhbond_nbd	0.3
p_multtor_nbd	0.263
p_singtor_nbd	0.176
p_xyhbond_nbd	0.112
p_chiral_restr	0.105
p_plane_restr	0.0264
p_hb_or_metal_coord	0.02
p_bond_d	0.016
p_planar_d	0.015
p_angle_d	0.014
p_special_tor

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1508
Nucleic Acid Atoms
Solvent Atoms	305
Heterogen Atoms	10

Software

Software
Software Name	Purpose
AMoRE	phasing
REFMAC	refinement
MOSFLM	data reduction
CCP4	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.