Experiment: 2J3O

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1JC9	PDB ENTRY 1JC9

Crystal Properties
Matthews coefficient	Solvent content
3.38	63.29

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	ADSC CCD		2003-11-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	2.65	19.76	98.5	0.09	9.6	3.5		57851

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 1JC9	2.65	19	51953	5886	100	0.234	0.228	0.283	RANDOM	55.89

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]
1.43		2.17	-0.13		1.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.116
r_dihedral_angle_4_deg	20.586
r_dihedral_angle_3_deg	19.147
r_dihedral_angle_1_deg	6.203
r_scangle_it	1.762
r_angle_refined_deg	1.402
r_scbond_it	1.325
r_mcangle_it	1.263
r_mcbond_it	0.82
r_symmetry_hbond_refined	0.4

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.116
r_dihedral_angle_4_deg	20.586
r_dihedral_angle_3_deg	19.147
r_dihedral_angle_1_deg	6.203
r_scangle_it	1.762
r_angle_refined_deg	1.402
r_scbond_it	1.325
r_mcangle_it	1.263
r_mcbond_it	0.82
r_symmetry_hbond_refined	0.4
r_nbtor_refined	0.336
r_symmetry_vdw_refined	0.269
r_nbd_refined	0.258
r_xyhbond_nbd_refined	0.214
r_chiral_restr	0.101
r_bond_refined_d	0.013
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_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