Experiment: 2JE5

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2BG1	PDB ENTRY 2BG1

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		50 MH HEPES 3.2 M SODIUM CHLORIDE 0.8 M AMMONIUM SULFATE, pH 7

Crystal Properties
Matthews coefficient	Solvent content
3.69	66.42

Symmetry
Space Group	P 21 21 21

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		2006-02-25	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	2.6	84.52	99.2	0.1	11.46	4.7		46529		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	2.6	2.67	100		0.36	4.9	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 2BG1	2.6	84.52	44214	2315	99.3	0.262	0.26	0.298	RANDOM	38.22

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]
-0.52			0.49		0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.221
r_dihedral_angle_3_deg	22.119
r_dihedral_angle_4_deg	18.478
r_dihedral_angle_1_deg	8.796
r_scangle_it	6.51
r_scbond_it	4.468
r_angle_refined_deg	3.252
r_mcangle_it	2.749
r_mcbond_it	1.676
r_nbtor_refined	0.341

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.221
r_dihedral_angle_3_deg	22.119
r_dihedral_angle_4_deg	18.478
r_dihedral_angle_1_deg	8.796
r_scangle_it	6.51
r_scbond_it	4.468
r_angle_refined_deg	3.252
r_mcangle_it	2.749
r_mcbond_it	1.676
r_nbtor_refined	0.341
r_nbd_refined	0.279
r_chiral_restr	0.212
r_symmetry_vdw_refined	0.184
r_xyhbond_nbd_refined	0.171
r_symmetry_hbond_refined	0.148
r_bond_refined_d	0.042
r_gen_planes_refined	0.014
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