Experiment: 2J7T

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2J51	PDB ENTRY 2J51

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		45% PEG300, 0.24M CALCIUM ACETATE, 0.1M SODIUM CACODYLATE PH6.5, pH 6.50

Crystal Properties
Matthews coefficient	Solvent content
2.71	54.6

Symmetry
Space Group	I 2 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH		2006-09-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA		SLS	X10SA

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	56.52	99.9	0.09	11.4	5.3		25648			28.7

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	2.11	99.8		0.82	2.3	5.3

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 2J51	2	55	24339	1308	99.8	0.205	0.204	0.235	RANDOM	32.29

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]
-0.63			2.17		-1.55

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.822
r_dihedral_angle_4_deg	25.418
r_dihedral_angle_3_deg	13.425
r_dihedral_angle_1_deg	5.74
r_scangle_it	2.232
r_scbond_it	1.413
r_angle_other_deg	1.329
r_angle_refined_deg	1.236
r_mcangle_it	0.878
r_mcbond_it	0.567

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.822
r_dihedral_angle_4_deg	25.418
r_dihedral_angle_3_deg	13.425
r_dihedral_angle_1_deg	5.74
r_scangle_it	2.232
r_scbond_it	1.413
r_angle_other_deg	1.329
r_angle_refined_deg	1.236
r_mcangle_it	0.878
r_mcbond_it	0.567
r_symmetry_vdw_refined	0.508
r_symmetry_vdw_other	0.246
r_nbd_refined	0.197
r_nbd_other	0.178
r_nbtor_refined	0.169
r_symmetry_hbond_refined	0.139
r_xyhbond_nbd_refined	0.131
r_nbtor_other	0.084
r_chiral_restr	0.07
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
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