Experiment: 2JFA

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2BJ4	PDB ENTRY 2BJ4

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.6		0.35M AMMONIUM SULPHATE, 0.7M LITHIUM SULPHATE, 0.07M TRI-SODIUM CITRATE PH5.6, pH 5.60

Crystal Properties
Matthews coefficient	Solvent content
4.6	73.1

Symmetry
Space Group	P 32 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		2005-09-15	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	2.55	30	99.9	0.06	13.4	5.4		34500		-3	59.2

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	2.55	2.59	100		0.46	2	5.4

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 2BJ4	2.55	30	32733	1735	99.9	0.194	0.193	0.213	RANDOM	42.46

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]
2.73	1.36		2.73		-4.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.706
r_dihedral_angle_4_deg	20.921
r_dihedral_angle_3_deg	15.092
r_dihedral_angle_1_deg	5.214
r_scangle_it	3.264
r_scbond_it	2.094
r_angle_other_deg	1.867
r_angle_refined_deg	1.561
r_mcangle_it	1.222
r_mcbond_it	0.714

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.706
r_dihedral_angle_4_deg	20.921
r_dihedral_angle_3_deg	15.092
r_dihedral_angle_1_deg	5.214
r_scangle_it	3.264
r_scbond_it	2.094
r_angle_other_deg	1.867
r_angle_refined_deg	1.561
r_mcangle_it	1.222
r_mcbond_it	0.714
r_symmetry_hbond_refined	0.337
r_nbd_refined	0.24
r_symmetry_vdw_other	0.223
r_nbtor_refined	0.191
r_nbd_other	0.186
r_symmetry_vdw_refined	0.173
r_xyhbond_nbd_refined	0.13
r_nbtor_other	0.09
r_chiral_restr	0.082
r_bond_refined_d	0.015
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002
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