Experiment: 2HW2

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.2	298	30% MPD, 5% PEG 8000, 0.005M magesium chloride, 0.001M rifampin, 0.03M glycylglycine, 0.05M tris, pH 8.2, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K

Crystal Properties
Matthews coefficient	Solvent content
2.42	49.07

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 55.663	α = 90
b = 61.041	β = 91.81
c = 45.567	γ = 90

Symmetry
Space Group	C 1 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	CCD	ADSC QUANTUM 4		2006-06-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X8C	1.1	NSLS	X8C

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	1.45	30.18	98	0.058	20.6	4.5	26649	26649	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)
1	1.45	1.5	95.9		0.544	2.7	4	2578

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	SAD	THROUGHOUT	1.45	30.18	1	25293	25293	1342	97.95	0.13698	0.13421	0.18546	RANDOM	29.554

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]
0.74		-0.85	-0.44		-0.35

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.266
r_dihedral_angle_4_deg	15.693
r_dihedral_angle_3_deg	15.207
r_scangle_it	6.196
r_dihedral_angle_1_deg	5.683
r_scbond_it	4.492
r_mcangle_it	3.325
r_mcbond_it	2.478
r_angle_refined_deg	2.186
r_symmetry_vdw_refined	0.323

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.266
r_dihedral_angle_4_deg	15.693
r_dihedral_angle_3_deg	15.207
r_scangle_it	6.196
r_dihedral_angle_1_deg	5.683
r_scbond_it	4.492
r_mcangle_it	3.325
r_mcbond_it	2.478
r_angle_refined_deg	2.186
r_symmetry_vdw_refined	0.323
r_nbtor_refined	0.32
r_nbd_refined	0.24
r_symmetry_hbond_refined	0.195
r_xyhbond_nbd_refined	0.188
r_chiral_restr	0.136
r_bond_refined_d	0.021
r_gen_planes_refined	0.013

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1080
Nucleic Acid Atoms
Solvent Atoms	254
Heterogen Atoms	68

Software

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