Experiment: 3OEO

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	EVAPORATION	4.6	295	0.1 M acetate pH 4.6, 26-32% (w/v) PEG400, 0.2 M CdCl2, and 2 mM TCEP, EVAPORATION, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.74	55.1

Symmetry
Space Group	P 32

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 QUANTUM 315r		2009-08-26	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.11587, 0.97944, 0.97976, 0.98771, 0.97220	ALS	8.3.1

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	2.7	20	98.3	0.054	15.1	4.1	18617	18354	1	1

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)
	2.7	2.8	95.3		0.385		2.8

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	MAD	THROUGHOUT	2.7	20	18263	17348	915	98.2	0.25462	0.25227	0.29973	RANDOM	84.503

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]
-30.89			-30.89		61.78

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.661
r_dihedral_angle_3_deg	19.766
r_dihedral_angle_4_deg	16.226
r_dihedral_angle_1_deg	6.004
r_scangle_it	1.261
r_angle_refined_deg	1.116
r_scbond_it	0.746
r_mcangle_it	0.726
r_mcbond_it	0.392
r_chiral_restr	0.076

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.661
r_dihedral_angle_3_deg	19.766
r_dihedral_angle_4_deg	16.226
r_dihedral_angle_1_deg	6.004
r_scangle_it	1.261
r_angle_refined_deg	1.116
r_scbond_it	0.746
r_mcangle_it	0.726
r_mcbond_it	0.392
r_chiral_restr	0.076
r_bond_refined_d	0.007
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded