Experiment: 2JF9

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		8.5		2.5% PEG550MME 2.5% PEK20K 0.06M CALCIUM ACETATE 0.1M TRIS PH8.5, pH 8.50

Crystal Properties
Matthews coefficient	Solvent content
4.08	70

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		2005-02-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	2.1	50	100	0.06	11.6	9.1		80788		-3	28.5

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	2.1	2.18	100		0.41	3	7.4

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	2.1	50	76697	4054	100	0.181	0.18	0.198	RANDOM	25.43

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]
-0.15	-0.07		-0.15		0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.982
r_dihedral_angle_4_deg	20.674
r_dihedral_angle_3_deg	13.902
r_dihedral_angle_1_deg	4.98
r_scangle_it	2.895
r_scbond_it	1.892
r_angle_other_deg	1.717
r_mcangle_it	1.312
r_angle_refined_deg	1.266
r_mcbond_it	0.81

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.982
r_dihedral_angle_4_deg	20.674
r_dihedral_angle_3_deg	13.902
r_dihedral_angle_1_deg	4.98
r_scangle_it	2.895
r_scbond_it	1.892
r_angle_other_deg	1.717
r_mcangle_it	1.312
r_angle_refined_deg	1.266
r_mcbond_it	0.81
r_symmetry_vdw_other	0.302
r_symmetry_vdw_refined	0.234
r_nbd_refined	0.212
r_nbtor_refined	0.176
r_nbd_other	0.174
r_symmetry_hbond_refined	0.147
r_xyhbond_nbd_refined	0.129
r_nbtor_other	0.087
r_chiral_restr	0.077
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
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