2V25

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1XT8	PDB ENTRY 1XT8

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		0.01 M ZINC CHLORIDE, 0.1 M HEPES PH 7 AND 20 % W/V PEG 6000

Crystal Properties
Matthews coefficient	Solvent content
2	39

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		2005-11-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1		ESRF	ID23-1

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	1.5	40	99.3	0.14	13.5	5.1		75346		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	1.5	1.55	85.9		0.33	2	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 1XT8	1.49	60.08	70979	3759	96.7	0.165	0.163	0.185	RANDOM	9.77

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]
0.79		0.11	-0.38		-0.37

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.34
r_dihedral_angle_4_deg	18.279
r_dihedral_angle_3_deg	11.175
r_dihedral_angle_1_deg	7.448
r_scangle_it	2.289
r_scbond_it	1.683
r_angle_refined_deg	1.272
r_mcangle_it	1.243
r_mcbond_it	0.923
r_angle_other_deg	0.824

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.34
r_dihedral_angle_4_deg	18.279
r_dihedral_angle_3_deg	11.175
r_dihedral_angle_1_deg	7.448
r_scangle_it	2.289
r_scbond_it	1.683
r_angle_refined_deg	1.272
r_mcangle_it	1.243
r_mcbond_it	0.923
r_angle_other_deg	0.824
r_nbd_refined	0.222
r_nbd_other	0.185
r_nbtor_refined	0.175
r_symmetry_vdw_other	0.161
r_symmetry_hbond_refined	0.161
r_symmetry_vdw_refined	0.148
r_xyhbond_nbd_refined	0.112
r_nbtor_other	0.084
r_chiral_restr	0.076
r_bond_refined_d	0.009
r_gen_planes_refined	0.005
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