2XH7

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2XH4	PDB ENTRY 2XH4

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		18% PEG 6000, 0.2M MAGNESIUM CHLORIDE, 0.1M TRIS PH 8.0

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.85

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M		2009-07-27	M	SINGLE WAVELENGTH

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

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	1.8	50	91.3	0.15	11.43	1.81		73622		2	26.5

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	1.8	1.91	89.6		0.68	3.12	1.75

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-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2XH4	1.8	43.69	70010	3707	91.6	0.177	0.175	0.214	RANDOM	20.06

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
r_dihedral_angle_2_deg	34.724
r_dihedral_angle_4_deg	15.368
r_dihedral_angle_3_deg	12.961
r_dihedral_angle_1_deg	5.399
r_scangle_it	2.1
r_scbond_it	1.304
r_angle_refined_deg	1.071
r_mcangle_it	0.848
r_mcbond_it	0.506
r_nbtor_refined	0.299

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.724
r_dihedral_angle_4_deg	15.368
r_dihedral_angle_3_deg	12.961
r_dihedral_angle_1_deg	5.399
r_scangle_it	2.1
r_scbond_it	1.304
r_angle_refined_deg	1.071
r_mcangle_it	0.848
r_mcbond_it	0.506
r_nbtor_refined	0.299
r_nbd_refined	0.229
r_symmetry_vdw_refined	0.15
r_symmetry_hbond_refined	0.129
r_xyhbond_nbd_refined	0.104
r_chiral_restr	0.073
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded