Experiment: 2X71

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2WK0	PDB ENTRY 2WK0

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4		pH 4

Crystal Properties
Matthews coefficient	Solvent content
2.58	52.27

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100				2008-10-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM30A		ESRF	BM30A

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	34.7	99.3	0.11	10.8	3.6		34702		2

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	2.21	98.9		0.39	2.5	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 2WK0	2.1	34.69	32944	1744	99.33	0.18876	0.18671	0.22698	RANDOM	19.225

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]
-0.01		-0.01	0.02		-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.787
r_dihedral_angle_4_deg	18.216
r_dihedral_angle_3_deg	16.949
r_dihedral_angle_1_deg	6.17
r_scangle_it	2.457
r_scbond_it	1.512
r_angle_refined_deg	1.239
r_mcangle_it	0.856
r_mcbond_it	0.496
r_nbtor_refined	0.299

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.787
r_dihedral_angle_4_deg	18.216
r_dihedral_angle_3_deg	16.949
r_dihedral_angle_1_deg	6.17
r_scangle_it	2.457
r_scbond_it	1.512
r_angle_refined_deg	1.239
r_mcangle_it	0.856
r_mcbond_it	0.496
r_nbtor_refined	0.299
r_symmetry_hbond_refined	0.25
r_symmetry_vdw_refined	0.234
r_nbd_refined	0.194
r_xyhbond_nbd_refined	0.128
r_chiral_restr	0.084
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
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