Experiment: 2J3F

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
2.58	52.26

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				2004-11-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM30A		ESRF	BM30A

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	2.8	19.92	96.8	0.08	11.9	3		35520

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	2.8	15	34351	1808	100	0.224	0.222	0.277	RANDOM	41.92

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	28.676
r_dihedral_angle_3_deg	16.453
r_dihedral_angle_4_deg	14.566
r_dihedral_angle_1_deg	5.283
r_mcangle_it	0.945
r_angle_refined_deg	0.922
r_scangle_it	0.89
r_scbond_it	0.558
r_mcbond_it	0.537
r_symmetry_hbond_refined	0.36

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.676
r_dihedral_angle_3_deg	16.453
r_dihedral_angle_4_deg	14.566
r_dihedral_angle_1_deg	5.283
r_mcangle_it	0.945
r_angle_refined_deg	0.922
r_scangle_it	0.89
r_scbond_it	0.558
r_mcbond_it	0.537
r_symmetry_hbond_refined	0.36
r_nbtor_refined	0.33
r_symmetry_vdw_refined	0.295
r_nbd_refined	0.238
r_xyhbond_nbd_refined	0.218
r_metal_ion_refined	0.098
r_chiral_restr	0.068
r_bond_refined_d	0.005
r_gen_planes_refined	0.002
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_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