2XH4

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2XH2	PDB ENTRY 2XH2

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

Crystal Properties
Matthews coefficient	Solvent content
1.89	34.99

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		2009-03-25	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	1.7	40	92.4	0.21	8.64	2.01		146644		2	25.7

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	1.7	1.8	91.1		0.83	2.65	1.93

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 2XH2	1.7	31.69	139761	7363	92.8	0.236	0.233	0.279	RANDOM	20.46

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	36.213
r_dihedral_angle_4_deg	17.105
r_dihedral_angle_3_deg	13.681
r_dihedral_angle_1_deg	6.274
r_scangle_it	3.583
r_scbond_it	2.428
r_angle_refined_deg	1.603
r_mcangle_it	1.465
r_mcbond_it	0.991
r_nbtor_refined	0.306

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.213
r_dihedral_angle_4_deg	17.105
r_dihedral_angle_3_deg	13.681
r_dihedral_angle_1_deg	6.274
r_scangle_it	3.583
r_scbond_it	2.428
r_angle_refined_deg	1.603
r_mcangle_it	1.465
r_mcbond_it	0.991
r_nbtor_refined	0.306
r_symmetry_hbond_refined	0.266
r_xyhbond_nbd_refined	0.258
r_nbd_refined	0.229
r_symmetry_vdw_refined	0.196
r_chiral_restr	0.104
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
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