Experiment: 1UN8

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		pH 7.50

Crystal Properties
Matthews coefficient	Solvent content
3.2	61.54

Symmetry
Space Group	C 2 2 21

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 BM1A		ESRF	BM1A

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	2.5	25	96.8	0.066	14.4	3.8		50187		2

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	MAD	THROUGHOUT	2.5	19.92	46053	3976	100	0.2	0.196	0.246	RANDOM	29.42

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]
-2.4			7.13		-4.73

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	4.447
r_scbond_it	3.131
r_mcangle_it	2.972
r_dihedral_angle_1_deg	2.552
r_mcbond_it	1.794
r_angle_refined_deg	1.434
r_nbd_refined	0.262
r_symmetry_vdw_refined	0.247
r_symmetry_hbond_refined	0.188
r_xyhbond_nbd_refined	0.164

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	4.447
r_scbond_it	3.131
r_mcangle_it	2.972
r_dihedral_angle_1_deg	2.552
r_mcbond_it	1.794
r_angle_refined_deg	1.434
r_nbd_refined	0.262
r_symmetry_vdw_refined	0.247
r_symmetry_hbond_refined	0.188
r_xyhbond_nbd_refined	0.164
r_chiral_restr	0.12
r_bond_refined_d	0.011
r_gen_planes_refined	0.001
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