1W7L

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		pH 7.00

Crystal Properties
Matthews coefficient	Solvent content
4.35	71.74

Symmetry
Space Group	P 32 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					M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		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	50	99.9	0.05		5.6		54768

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	29.75	54768	834	100	0.193	0.192	0.227	RANDOM	39.04

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]
-2.46	-1.23		-2.46		3.69

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.773
r_scangle_it	2.988
r_scbond_it	1.731
r_mcangle_it	1.222
r_angle_refined_deg	1.167
r_mcbond_it	0.639
r_symmetry_hbond_refined	0.201
r_nbd_refined	0.193
r_symmetry_vdw_refined	0.161
r_xyhbond_nbd_refined	0.144

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.773
r_scangle_it	2.988
r_scbond_it	1.731
r_mcangle_it	1.222
r_angle_refined_deg	1.167
r_mcbond_it	0.639
r_symmetry_hbond_refined	0.201
r_nbd_refined	0.193
r_symmetry_vdw_refined	0.161
r_xyhbond_nbd_refined	0.144
r_chiral_restr	0.082
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_refined
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