Experiment: 1XHN

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	298	Na acetate, PEG4000, ethylene glycole, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.2	44.9

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 106.13	α = 90
b = 121.26	β = 90
c = 55.92	γ = 90

Symmetry
Space Group	P 21 21 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	ADSC QUANTUM 4		2004-02-06	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X8C	0.979502, 0.980005, 0.972318	NSLS	X8C

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	1.95	50	100			51850	51850	2	2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.95	2.02	100

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	MAD	THROUGHOUT	1.95	19.96	50783	50783	1065	100	0.16299	0.16299	0.16192	0.21314	RANDOM	20.999

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]
-0.72			-1.26		1.97

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.286
r_scangle_it	4.233
r_scbond_it	2.887
r_mcangle_it	1.709
r_angle_refined_deg	1.557
r_mcbond_it	0.997
r_symmetry_vdw_refined	0.25
r_nbd_refined	0.217
r_symmetry_hbond_refined	0.212
r_xyhbond_nbd_refined	0.187

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.286
r_scangle_it	4.233
r_scbond_it	2.887
r_mcangle_it	1.709
r_angle_refined_deg	1.557
r_mcbond_it	0.997
r_symmetry_vdw_refined	0.25
r_nbd_refined	0.217
r_symmetry_hbond_refined	0.212
r_xyhbond_nbd_refined	0.187
r_chiral_restr	0.117
r_bond_refined_d	0.019
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5510
Nucleic Acid Atoms
Solvent Atoms	892
Heterogen Atoms

Software

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