Experiment: 2J3G

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
2.67	53.54

Symmetry
Space Group	P 32

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		2004-04-19	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	2.5	19.69	97.3	0.09	7.8	2.1		52303

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	2.5	15	49419	2601	100	0.205	0.202	0.259	RANDOM	35.88

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]
0.8	0.4		0.8		-1.2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.622
r_dihedral_angle_3_deg	18.806
r_dihedral_angle_4_deg	18.559
r_dihedral_angle_1_deg	6.367
r_scangle_it	2.538
r_mcangle_it	2.082
r_scbond_it	1.701
r_angle_refined_deg	1.335
r_mcbond_it	1.258
r_nbtor_refined	0.333

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.622
r_dihedral_angle_3_deg	18.806
r_dihedral_angle_4_deg	18.559
r_dihedral_angle_1_deg	6.367
r_scangle_it	2.538
r_mcangle_it	2.082
r_scbond_it	1.701
r_angle_refined_deg	1.335
r_mcbond_it	1.258
r_nbtor_refined	0.333
r_nbd_refined	0.248
r_symmetry_hbond_refined	0.23
r_xyhbond_nbd_refined	0.219
r_symmetry_vdw_refined	0.204
r_chiral_restr	0.094
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_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