Experiment: 2JI7

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2C31	PDB ENTRY 2C31

Crystal Properties
Matthews coefficient	Solvent content
2.9	57.2

Symmetry
Space Group	P 31 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	ADSC CCD	TOROIDAL MIRROR	2006-09-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	1.82	76	99.2	0.09	10.2	3.7		124184			18.66

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	1.82	1.92	99.9		0.48	2	3.7

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 2C31	1.82	30	118269	5831	99.1	0.151	0.15	0.176	RANDOM	19.91

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]
1.17	0.59		1.17		-1.76

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.749
r_dihedral_angle_4_deg	16.262
r_dihedral_angle_3_deg	12.422
r_dihedral_angle_1_deg	5.641
r_scangle_it	1.824
r_angle_other_deg	1.622
r_angle_refined_deg	1.425
r_scbond_it	1.222
r_mcangle_it	1.086
r_mcbond_it	0.804

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.749
r_dihedral_angle_4_deg	16.262
r_dihedral_angle_3_deg	12.422
r_dihedral_angle_1_deg	5.641
r_scangle_it	1.824
r_angle_other_deg	1.622
r_angle_refined_deg	1.425
r_scbond_it	1.222
r_mcangle_it	1.086
r_mcbond_it	0.804
r_symmetry_vdw_other	0.27
r_nbd_refined	0.2
r_nbd_other	0.181
r_nbtor_refined	0.167
r_symmetry_hbond_refined	0.162
r_chiral_restr	0.138
r_symmetry_vdw_refined	0.135
r_xyhbond_nbd_refined	0.118
r_nbtor_other	0.085
r_bond_other_d	0.01
r_bond_refined_d	0.008
r_gen_planes_refined	0.003
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