Experiment: 2HW5

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1DUB	PDB ENTRY 1DUB

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2M sodium formate, 0.1M Bis-Tris propane, 20 % PEG3350, 10 % Ethylene Glycol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.77	55.58

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2006-07-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	0.9791	SLS	X10SA

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	2.55	30	97.8			66696	66696

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	2.55	2.64	99.7

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1DUB	2.55	29.6	63265	63265	3359	97.54	0.21614	0.21614	0.21425	0.25165	RANDOM	63.522

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]
4.79			-2.73		-2.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.973
r_dihedral_angle_4_deg	17.044
r_dihedral_angle_3_deg	15.344
r_dihedral_angle_1_deg	5.821
r_scangle_it	1.715
r_angle_refined_deg	1.116
r_scbond_it	1.061
r_angle_other_deg	0.846
r_mcangle_it	0.684
r_mcbond_it	0.405

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.973
r_dihedral_angle_4_deg	17.044
r_dihedral_angle_3_deg	15.344
r_dihedral_angle_1_deg	5.821
r_scangle_it	1.715
r_angle_refined_deg	1.116
r_scbond_it	1.061
r_angle_other_deg	0.846
r_mcangle_it	0.684
r_mcbond_it	0.405
r_nbd_refined	0.207
r_symmetry_vdw_other	0.2
r_nbd_other	0.176
r_nbtor_refined	0.174
r_symmetry_hbond_refined	0.173
r_xyhbond_nbd_refined	0.135
r_nbtor_other	0.086
r_symmetry_vdw_refined	0.079
r_mcbond_other	0.064
r_chiral_restr	0.062
r_bond_refined_d	0.009
r_xyhbond_nbd_other	0.007
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded