Experiment: 2HUO

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	Unbuffered 4.4M sodium formate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.19	43.89

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 44.602	�� = 90
b = 77.202	�� = 90
c = 85.397	�� = 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	210	CCD	ADSC QUANTUM 210	cylindrical grazing incidence mirror	2005-09-25	M	SINGLE WAVELENGTH
2	1	x-ray	210	CCD	ADSC QUANTUM 210	cylindrical grazing incidence mirror	2005-09-25	M	SINGLE WAVELENGTH
3	1	x-ray	210	CCD	ADSC QUANTUM 210	cylindrical grazing incidence mirror	2005-09-25	M	SINGLE WAVELENGTH
4	1	x-ray	210	CCD	MARMOSAIC 325 mm CCD	Flat collimating mirror, toroid focusing mirror	2006-02-10	M	SINGLE WAVELENGTH
1,2,3,4	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	1.7389	ESRF	ID29
2	SYNCHROTRON	ESRF BEAMLINE ID29	1.0062	ESRF	ID29
3	SYNCHROTRON	ESRF BEAMLINE ID29	1.0719	ESRF	ID29
4	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.9795	SSRL	BL9-2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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
1,2,3,4	2	44.6	100	0.087	0.087	18.9	11.8		20619			28.8

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1,2,3,4	2	2.11	99.9		0.602	0.951	4	12	23956

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	SAD from multiple crystals	THROUGHOUT	NONE	2	57.26	20619	19516	1057	99.94	0.20641	0.20377	0.25627	RANDOM	31.066

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]
-1.85			-3.72		5.57

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.781
r_dihedral_angle_4_deg	20.788
r_dihedral_angle_3_deg	17.959
r_dihedral_angle_1_deg	6.943
r_scangle_it	3.075
r_scbond_it	2.385
r_angle_refined_deg	1.745
r_mcangle_it	1.268
r_mcbond_it	0.878
r_symmetry_vdw_refined	0.322

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.781
r_dihedral_angle_4_deg	20.788
r_dihedral_angle_3_deg	17.959
r_dihedral_angle_1_deg	6.943
r_scangle_it	3.075
r_scbond_it	2.385
r_angle_refined_deg	1.745
r_mcangle_it	1.268
r_mcbond_it	0.878
r_symmetry_vdw_refined	0.322
r_nbtor_refined	0.317
r_symmetry_hbond_refined	0.245
r_nbd_refined	0.229
r_xyhbond_nbd_refined	0.201
r_chiral_restr	0.144
r_bond_refined_d	0.02
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2116
Nucleic Acid Atoms
Solvent Atoms	151
Heterogen Atoms	18

Software

Software
Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
CCP4	data scaling
SHARP	phasing

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 R01GM157729.