Experiment: 2C95

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1Z83	PDB ENTRY 1Z83

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		3.4 M NAMALONATE 1 MM ZNSO4, pH 7.00

Crystal Properties
Matthews coefficient	Solvent content
2.2	44.3

Symmetry
Space Group	P 21 21 21

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	RIGAKU IMAGE PLATE		2005-08-10	M	SINGLE WAVELENGTH

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

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	1.71	32.55	88.5	0.09	14.51	5.3		37771

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	1.71	1.81	41.3		0.22	4.06	0.93

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	PDB ENTRY 1Z83	1.71	50	35815	1891	88.6	0.178	0.176	0.228	RANDOM	4.87

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]
-0.43			0.71		-0.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.526
r_dihedral_angle_3_deg	13.692
r_dihedral_angle_4_deg	12.573
r_dihedral_angle_1_deg	5.767
r_scangle_it	5.478
r_scbond_it	4.047
r_mcangle_it	2.184
r_mcbond_it	1.656
r_angle_refined_deg	1.593
r_angle_other_deg	0.995

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.526
r_dihedral_angle_3_deg	13.692
r_dihedral_angle_4_deg	12.573
r_dihedral_angle_1_deg	5.767
r_scangle_it	5.478
r_scbond_it	4.047
r_mcangle_it	2.184
r_mcbond_it	1.656
r_angle_refined_deg	1.593
r_angle_other_deg	0.995
r_symmetry_vdw_other	0.325
r_nbd_refined	0.215
r_nbd_other	0.197
r_symmetry_vdw_refined	0.176
r_nbtor_refined	0.174
r_xyhbond_nbd_refined	0.163
r_symmetry_hbond_refined	0.132
r_nbtor_other	0.084
r_chiral_restr	0.083
r_bond_refined_d	0.015
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded