Experiment: 2JIB

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	58

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	SAGITALLY FOCUSING GE(220) AND A MULTILAYER	2006-05-06	M	SINGLE WAVELENGTH

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

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	2.2	63.89	99.2	0.08	10.1	3.3		72341			27.7

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	2.2	2.32	99.4		0.17	3.8	3.3

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	2.2	30	68821	3439	99	0.201	0.199	0.238	RANDOM	26.6

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]
4.17	2.09		4.17		-6.26

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.41
r_dihedral_angle_4_deg	16.72
r_dihedral_angle_3_deg	14.1
r_dihedral_angle_1_deg	5.661
r_angle_refined_deg	1.169
r_scangle_it	1.072
r_angle_other_deg	0.861
r_scbond_it	0.742
r_mcangle_it	0.393
r_mcbond_it	0.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.41
r_dihedral_angle_4_deg	16.72
r_dihedral_angle_3_deg	14.1
r_dihedral_angle_1_deg	5.661
r_angle_refined_deg	1.169
r_scangle_it	1.072
r_angle_other_deg	0.861
r_scbond_it	0.742
r_mcangle_it	0.393
r_mcbond_it	0.33
r_symmetry_vdw_other	0.241
r_nbd_refined	0.188
r_nbd_other	0.18
r_nbtor_refined	0.166
r_xyhbond_nbd_refined	0.144
r_symmetry_vdw_refined	0.139
r_symmetry_hbond_refined	0.137
r_nbtor_other	0.084
r_chiral_restr	0.065
r_bond_refined_d	0.008
r_gen_planes_refined	0.003
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