Experiment: 1V0P

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.4		pH 7.40

Crystal Properties
Matthews coefficient	Solvent content
2.37	47.78

Symmetry
Space Group	C 1 2 1

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 CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		ESRF	ID14-1

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	2	27	93.1	0.093	4.4	2.3		38513

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	2	105.41	36543	1970	92.8	0.198	0.194	0.265	RANDOM	37.99

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]
-2.13		0.02	1.77		0.37

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.952
r_scangle_it	4.47
r_scbond_it	2.853
r_mcangle_it	2.288
r_angle_refined_deg	1.82
r_mcbond_it	1.358
r_nbd_refined	0.231
r_xyhbond_nbd_refined	0.186
r_symmetry_vdw_refined	0.184
r_symmetry_hbond_refined	0.164

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.952
r_scangle_it	4.47
r_scbond_it	2.853
r_mcangle_it	2.288
r_angle_refined_deg	1.82
r_mcbond_it	1.358
r_nbd_refined	0.231
r_xyhbond_nbd_refined	0.186
r_symmetry_vdw_refined	0.184
r_symmetry_hbond_refined	0.164
r_chiral_restr	0.127
r_bond_refined_d	0.021
r_gen_planes_refined	0.008
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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