2VM9

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		MERCURY STRUCTURE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5		200 MM AMMONIUM PHOSPHATE MONOBASIC, 100 MM TRIS PH 8.5, 50 % MPD

Crystal Properties
Matthews coefficient	Solvent content
2.91	57.7

Symmetry
Space Group	H 3 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		2006-08-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	1.75	37	100	0.08	7.5	10.9		34043		2

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	1.75	1.84	100		0.35	2.1	11

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	MERCURY STRUCTURE	1.75	40	32309	1725	100	0.151	0.15	0.178	RANDOM	12.21

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]
0.12	0.06		0.12		-0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.07
r_dihedral_angle_4_deg	16.014
r_dihedral_angle_3_deg	12.345
r_dihedral_angle_1_deg	6.956
r_scangle_it	3.184
r_scbond_it	2.089
r_angle_refined_deg	1.492
r_mcangle_it	1.329
r_mcbond_it	0.814
r_nbtor_refined	0.309

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.07
r_dihedral_angle_4_deg	16.014
r_dihedral_angle_3_deg	12.345
r_dihedral_angle_1_deg	6.956
r_scangle_it	3.184
r_scbond_it	2.089
r_angle_refined_deg	1.492
r_mcangle_it	1.329
r_mcbond_it	0.814
r_nbtor_refined	0.309
r_symmetry_vdw_refined	0.215
r_nbd_refined	0.208
r_symmetry_hbond_refined	0.203
r_xyhbond_nbd_refined	0.131
r_chiral_restr	0.107
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
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