Experiment: 1W73

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.4		pH 7.40

Crystal Properties
Matthews coefficient	Solvent content
2.4	48

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	2003-11-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	70	99.7	0.06	8	3.8		67331		2	32.3

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	2.16	98.8		0.21	3.2	3.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	2.1	70.71	61874	3302	96.5	0.183	0.18	0.221	RANDOM	29.34

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]
3.101		0.88	-0.952		-2.072

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.732
r_scangle_it	3.59
r_scbond_it	2.247
r_angle_refined_deg	1.284
r_mcangle_it	1.24
r_mcbond_it	0.635
r_symmetry_hbond_refined	0.32
r_nbtor_refined	0.305
r_symmetry_vdw_refined	0.23
r_nbd_refined	0.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.732
r_scangle_it	3.59
r_scbond_it	2.247
r_angle_refined_deg	1.284
r_mcangle_it	1.24
r_mcbond_it	0.635
r_symmetry_hbond_refined	0.32
r_nbtor_refined	0.305
r_symmetry_vdw_refined	0.23
r_nbd_refined	0.19
r_xyhbond_nbd_refined	0.139
r_chiral_restr	0.093
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_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