Experiment: 1XT8

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	PEG3350, NaCl, MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.3	46.4

Symmetry
Space Group	C 1 2 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 QUANTUM 4	Sagitally focusing Ge(220) and a multilayer	2004-03-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	0.93400	ESRF	ID14-1

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	20	78.8	0.07	14.7	2	30084	30084

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	2.03	60.9		0.529	1.9	1.9	1158

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1WDN	2	19.92	28444	28444	1518	100	0.18011	0.18011	0.17738	0.2297	RANDOM	32.135

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]
0.85		-2.61	-1.35		-1.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.935
r_dihedral_angle_3_deg	14.512
r_dihedral_angle_4_deg	11.504
r_dihedral_angle_1_deg	6.374
r_scangle_it	1.958
r_angle_refined_deg	1.318
r_scbond_it	1.304
r_angle_other_deg	0.786
r_mcangle_it	0.696
r_mcbond_it	0.55

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.935
r_dihedral_angle_3_deg	14.512
r_dihedral_angle_4_deg	11.504
r_dihedral_angle_1_deg	6.374
r_scangle_it	1.958
r_angle_refined_deg	1.318
r_scbond_it	1.304
r_angle_other_deg	0.786
r_mcangle_it	0.696
r_mcbond_it	0.55
r_symmetry_vdw_other	0.225
r_symmetry_vdw_refined	0.2
r_nbd_refined	0.198
r_symmetry_hbond_refined	0.196
r_nbtor_refined	0.175
r_nbd_other	0.173
r_xyhbond_nbd_refined	0.171
r_mcbond_other	0.119
r_nbtor_other	0.085
r_chiral_restr	0.078
r_bond_refined_d	0.011
r_gen_planes_refined	0.004
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded