Experiment: 1W8D

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.4		pH 7.40

Crystal Properties
Matthews coefficient	Solvent content
2.2	44.5

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	TOROIDAL MIRROR	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	2.2	2.32	96.9	0.08	11.9	3.8		56224		1.5	39

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	2.32	96.9		0.51	1.7	3.7

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	OTHER	THROUGHOUT	2.2	70.71	53781	2934	97.6	0.221	0.219	0.265	RANDOM	49.85

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]
5.65		0.929	-0.788		-4.779

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.675
r_scangle_it	2.617
r_scbond_it	1.571
r_angle_refined_deg	1.238
r_mcangle_it	1.09
r_mcbond_it	0.582
r_symmetry_hbond_refined	0.495
r_nbtor_refined	0.305
r_symmetry_vdw_refined	0.244
r_nbd_refined	0.218

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.675
r_scangle_it	2.617
r_scbond_it	1.571
r_angle_refined_deg	1.238
r_mcangle_it	1.09
r_mcbond_it	0.582
r_symmetry_hbond_refined	0.495
r_nbtor_refined	0.305
r_symmetry_vdw_refined	0.244
r_nbd_refined	0.218
r_xyhbond_nbd_refined	0.178
r_chiral_restr	0.085
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