Experiment: 2V6J

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		0.1 IMIDAZOLE PH 8.0 1.0 M NACITRATE

Crystal Properties
Matthews coefficient	Solvent content
3.24	61.71

Symmetry
Space Group	P 31 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	MARRESEARCH			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2		ESRF	ID23-2

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	2.3	29.5	99.9	0.13	24.3	20.5		27396

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	2.3	2.4	100		0.47	4.2	21.1

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 2V6I	2.3	76.7	27396	1178	99.9	0.224	0.223	0.258	RANDOM	46.43

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]
2.57	1.28		2.57		-3.85

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.766
r_dihedral_angle_4_deg	19.451
r_dihedral_angle_3_deg	18.206
r_dihedral_angle_1_deg	5.76
r_scangle_it	2.093
r_scbond_it	1.304
r_angle_refined_deg	1.237
r_mcangle_it	1.089
r_mcbond_it	0.617
r_nbtor_refined	0.306

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.766
r_dihedral_angle_4_deg	19.451
r_dihedral_angle_3_deg	18.206
r_dihedral_angle_1_deg	5.76
r_scangle_it	2.093
r_scbond_it	1.304
r_angle_refined_deg	1.237
r_mcangle_it	1.089
r_mcbond_it	0.617
r_nbtor_refined	0.306
r_nbd_refined	0.208
r_symmetry_vdw_refined	0.208
r_symmetry_hbond_refined	0.18
r_xyhbond_nbd_refined	0.139
r_chiral_restr	0.09
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
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