3I14

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.8	293	0.1 M Sodium cacodylate, 0.1 M Sodium tartrate, 18% PEG 3350, 1 mM CoSO4, 1 mM DTT, pH 5.8, Vapor diffusion, hanging drop, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.89

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	IMAGE PLATE	MAR scanner 345 mm plate	mirrors	2007-08-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.553	40.226	95.4	0.028	0.028	15.408	6		31080

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.55	1.63	87.2		0.156	0.156	4.5	5.3	4122

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.55	35.44	31080	1569	95.85	0.158	0.157	0.191	RANDOM	16.118

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]
-0.13		-0.63	0.86		-0.8

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.993
r_dihedral_angle_4_deg	15.309
r_sphericity_free	15.019
r_dihedral_angle_3_deg	12.59
r_dihedral_angle_1_deg	6.849
r_sphericity_bonded	6.788
r_scangle_it	4.303
r_rigid_bond_restr	3.094
r_scbond_it	2.76
r_angle_refined_deg	1.95

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.993
r_dihedral_angle_4_deg	15.309
r_sphericity_free	15.019
r_dihedral_angle_3_deg	12.59
r_dihedral_angle_1_deg	6.849
r_sphericity_bonded	6.788
r_scangle_it	4.303
r_rigid_bond_restr	3.094
r_scbond_it	2.76
r_angle_refined_deg	1.95
r_mcangle_it	1.904
r_mcbond_it	1.175
r_angle_other_deg	1.088
r_mcbond_other	0.364
r_chiral_restr	0.123
r_bond_refined_d	0.021
r_gen_planes_refined	0.009
r_gen_planes_other	0.002
r_bond_other_d	0.001