Experiment: 2ZI9

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	1.0M Sodium Citrate, 100mM Hepes, pH7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.7

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	MARMOSAIC 300 mm CCD		2007-07-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1.0	APS	22-ID

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	2.51	30	98.4	0.084	11.5	3.9	20415	20415

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)
	2.51	2.66	93.6		0.64	2.1	3.8	3068

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	Rigid body refinement	THROUGHOUT	2.51	30	18169	2046	97.57	0.23878	0.22828	0.33226	RANDOM	59.044

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]
4.21			-3.21		-1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.731
r_dihedral_angle_3_deg	20.413
r_dihedral_angle_4_deg	20
r_dihedral_angle_1_deg	6.96
r_scangle_it	2.075
r_angle_refined_deg	1.636
r_scbond_it	1.35
r_mcangle_it	1.186
r_mcbond_it	0.653
r_symmetry_hbond_refined	0.365

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.731
r_dihedral_angle_3_deg	20.413
r_dihedral_angle_4_deg	20
r_dihedral_angle_1_deg	6.96
r_scangle_it	2.075
r_angle_refined_deg	1.636
r_scbond_it	1.35
r_mcangle_it	1.186
r_mcbond_it	0.653
r_symmetry_hbond_refined	0.365
r_nbtor_refined	0.32
r_symmetry_vdw_refined	0.259
r_nbd_refined	0.245
r_xyhbond_nbd_refined	0.187
r_chiral_restr	0.098
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
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_refined
r_metal_ion_other
r_symmetry_vdw_other
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