2WGZ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1K4V	PDB ENTRY 1K4V

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		5% PEG 6000, 0.1M TRIS-HCL, PH 8.0 IN THE PRESENCE OF 10MM MNCL2 AND 10MM UDP

Crystal Properties
Matthews coefficient	Solvent content
2.9	43

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	CCD	ADSC CCD	MIRRORS	2006-10-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX14.1		SRS	PX14.1

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	2.12	50	94.4	0.09	12.4	3.1		44578			22.9

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	2.12	2.2	80.7		0.22	5.14	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 1K4V	2.12	25.29	40981	1077	94.6	0.16959	0.16865	0.20582	RANDOM	18.96

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.23
r_dihedral_angle_4_deg	16.659
r_dihedral_angle_3_deg	13.525
r_dihedral_angle_1_deg	5.749
r_angle_other_deg	1.481
r_scangle_it	1.435
r_angle_refined_deg	1.001
r_scbond_it	0.885
r_mcangle_it	0.649
r_mcbond_it	0.372

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.23
r_dihedral_angle_4_deg	16.659
r_dihedral_angle_3_deg	13.525
r_dihedral_angle_1_deg	5.749
r_angle_other_deg	1.481
r_scangle_it	1.435
r_angle_refined_deg	1.001
r_scbond_it	0.885
r_mcangle_it	0.649
r_mcbond_it	0.372
r_nbtor_refined	0.303
r_xyhbond_nbd_refined	0.204
r_nbd_refined	0.172
r_symmetry_vdw_refined	0.124
r_symmetry_hbond_refined	0.084
r_chiral_restr	0.073
r_bond_other_d	0.015
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
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