Experiment: 2WTZ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1E8C	PDB ENTRY 1E8C

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		2008-12-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03		Diamond	I03

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	56.3	91.2	0.07	11.1	1.7		33536			62.9

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	93.7		0.26	4.4	1.7

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 1E8C	3	74.16	31855	1671	91.41	0.19549	0.19257	0.25107	RANDOM	15.811

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]
0.19	-0.96	-1.78	1.61	1.22	-1.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.535
r_dihedral_angle_3_deg	21.593
r_dihedral_angle_4_deg	18.8
r_dihedral_angle_1_deg	6.323
r_scangle_it	3.025
r_angle_refined_deg	1.771
r_scbond_it	1.744
r_mcangle_it	0.999
r_mcbond_it	0.522
r_chiral_restr	0.165

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.535
r_dihedral_angle_3_deg	21.593
r_dihedral_angle_4_deg	18.8
r_dihedral_angle_1_deg	6.323
r_scangle_it	3.025
r_angle_refined_deg	1.771
r_scbond_it	1.744
r_mcangle_it	0.999
r_mcbond_it	0.522
r_chiral_restr	0.165
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
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