Experiment: 3OIB

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	MD PACT SCEEN H10: 20MM NA/K PHOSPHATE, 100M BISTRISPROPANE pH 8.5, 20% PEG 3350, MYSMA.00247.B.A1 PW28486 AT 27MG/ML, SOAKED IN 50MM NA/K PHOSPHATE PH 7.0, 25% PEG 3350, 15% ETHYLENE GLYCOL, 500MM NAI, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K

Crystal Properties
Matthews coefficient	Solvent content
2.34	47.5

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	RIGAKU SATURN 944+		2009-06-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU FR-E+ SUPERBRIGHT	1.5418

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	2.1	50	98.9	0.045	31.92	7.1	46886	46378		-3	21.79

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	2.1	2.15	94		0.11	14.6	5.8	3278

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	SAD	THROUGHOUT	2.1	40.12	46886	46345	2352	99	0.155	0.152	0.2	RANDOM	12.88

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]
-0.68		0.01	0.61		0.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.334
r_dihedral_angle_4_deg	19.087
r_dihedral_angle_3_deg	12.01
r_dihedral_angle_1_deg	5.319
r_scangle_it	3.26
r_scbond_it	2.016
r_angle_refined_deg	1.451
r_mcangle_it	1.251
r_angle_other_deg	0.988
r_mcbond_it	0.706

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.334
r_dihedral_angle_4_deg	19.087
r_dihedral_angle_3_deg	12.01
r_dihedral_angle_1_deg	5.319
r_scangle_it	3.26
r_scbond_it	2.016
r_angle_refined_deg	1.451
r_mcangle_it	1.251
r_angle_other_deg	0.988
r_mcbond_it	0.706
r_mcbond_other	0.184
r_chiral_restr	0.1
r_bond_refined_d	0.014
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded