Experiment: 2XJA

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5		0.35 M MGCL2, 0.1 M TRIS PH 8.5, 16% PEG 8000.

Crystal Properties
Matthews coefficient	Solvent content
1.96	37.4

Symmetry
Space Group	P 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		2009-12-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	3	74.8	95.9	0.12	9.1	3.7		31925

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	3	3.16	95.9		0.57	2.6	3.7

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 2WTZ	3	76.3	30876	1598	95.9	0.193	0.189	0.258	RANDOM	61.12

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]
2.56	-1.27	-1.27	-0.42	0.63	-1.88

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.931
r_dihedral_angle_3_deg	22.153
r_dihedral_angle_4_deg	19.153
r_dihedral_angle_1_deg	6.771
r_scangle_it	2.608
r_angle_refined_deg	1.846
r_scbond_it	1.571
r_mcangle_it	0.926
r_mcbond_it	0.499
r_chiral_restr	0.125

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.931
r_dihedral_angle_3_deg	22.153
r_dihedral_angle_4_deg	19.153
r_dihedral_angle_1_deg	6.771
r_scangle_it	2.608
r_angle_refined_deg	1.846
r_scbond_it	1.571
r_mcangle_it	0.926
r_mcbond_it	0.499
r_chiral_restr	0.125
r_bond_refined_d	0.015
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
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