3E85

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2QIM	PDB entry 2QIM

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	292	1.4 M Sodium citrate, 0.1 M citrate buffer, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K

Crystal Properties
Matthews coefficient	Solvent content
1.86	33.88

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 165 mm	mirrors	2005-10-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X11	0.81	EMBL/DESY, HAMBURG	X11

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	1.95	40	99.56	0.075	20.8	5.7		9529		-3	37.9

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	1.95	2.02	96.8		0.398	3.8	5.4

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 2QIM	1.95	15	8631	860	99.54	0.19323	0.18788	0.2465	RANDOM	30.611

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]
-1.66			-1.34		3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.895
r_dihedral_angle_3_deg	16.875
r_scangle_it	6.456
r_dihedral_angle_1_deg	6.214
r_dihedral_angle_4_deg	5.89
r_scbond_it	4.229
r_angle_refined_deg	1.878
r_mcangle_it	1.85
r_mcbond_it	1.044
r_angle_other_deg	0.941

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.895
r_dihedral_angle_3_deg	16.875
r_scangle_it	6.456
r_dihedral_angle_1_deg	6.214
r_dihedral_angle_4_deg	5.89
r_scbond_it	4.229
r_angle_refined_deg	1.878
r_mcangle_it	1.85
r_mcbond_it	1.044
r_angle_other_deg	0.941
r_nbd_refined	0.244
r_mcbond_other	0.241
r_symmetry_hbond_refined	0.217
r_nbd_other	0.211
r_nbtor_refined	0.195
r_metal_ion_refined	0.192
r_symmetry_vdw_refined	0.157
r_xyhbond_nbd_refined	0.152
r_symmetry_vdw_other	0.144
r_chiral_restr	0.106
r_nbtor_other	0.096
r_bond_refined_d	0.018
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001