Experiment: 2E7Z

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	21% PEG 8000, 0.3M MgAcetate, 0.1M NaCacodylate, 0.04M NaAzide, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.35	47.59

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	MAR CCD 165 mm	mirrors	2006-08-02	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	MAR CCD 165 mm	mirrors	2006-08-02	M	SINGLE WAVELENGTH

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	1.26	50	95.5	0.036	19.6	1.85	203457	194301	2	2	18.9

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)
	1.26	1.35	92.5		0.333	1.91	1.65	35051

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	SAD	THROUGHOUT	1.26	30.63	184521	9771	95.53	0.16132	0.15953	0.19512	RANDOM	14.183

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]
-0.66		-0.18	1.2		-0.75

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.061
r_dihedral_angle_4_deg	20.072
r_dihedral_angle_3_deg	12.631
r_dihedral_angle_1_deg	6.011
r_scangle_it	3.796
r_scbond_it	2.662
r_mcangle_it	1.663
r_angle_refined_deg	1.412
r_mcbond_it	1.091
r_symmetry_metal_ion_refined	0.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.061
r_dihedral_angle_4_deg	20.072
r_dihedral_angle_3_deg	12.631
r_dihedral_angle_1_deg	6.011
r_scangle_it	3.796
r_scbond_it	2.662
r_mcangle_it	1.663
r_angle_refined_deg	1.412
r_mcbond_it	1.091
r_symmetry_metal_ion_refined	0.39
r_nbtor_refined	0.312
r_metal_ion_refined	0.307
r_symmetry_vdw_refined	0.252
r_nbd_refined	0.228
r_xyhbond_nbd_refined	0.184
r_symmetry_hbond_refined	0.179
r_chiral_restr	0.089
r_bond_refined_d	0.01
r_gen_planes_refined	0.007
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_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded