Experiment: 2VRM

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				12% PEG4000, 100MM ADA PH 6.5, 70MM LITHIUM SULPHATE

Crystal Properties
Matthews coefficient	Solvent content
2.7	54

Symmetry
Space Group	C 2 2 2

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	2.3	30	98.3	0.11		3.6		55095		2

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	OTHER	THROUGHOUT	2.3	15	53412	1416	97.5	0.201	0.2	0.246	RANDOM	21.86

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]
1.12			-0.44		-0.68

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.899
r_dihedral_angle_4_deg	17.142
r_dihedral_angle_3_deg	15.327
r_dihedral_angle_1_deg	5.958
r_scangle_it	2.549
r_scbond_it	1.659
r_angle_refined_deg	1.285
r_mcangle_it	1.046
r_mcbond_it	0.662
r_nbtor_refined	0.304

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.899
r_dihedral_angle_4_deg	17.142
r_dihedral_angle_3_deg	15.327
r_dihedral_angle_1_deg	5.958
r_scangle_it	2.549
r_scbond_it	1.659
r_angle_refined_deg	1.285
r_mcangle_it	1.046
r_mcbond_it	0.662
r_nbtor_refined	0.304
r_symmetry_vdw_refined	0.237
r_symmetry_hbond_refined	0.208
r_nbd_refined	0.207
r_xyhbond_nbd_refined	0.136
r_chiral_restr	0.081
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
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