Experiment: 5MDO

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	30% (w/v) PEG 400, 0.05 M NaCl, 0.1 M sodium citrate pH 5.5

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	PIXEL	DECTRIS PILATUS3 6M		2015-01-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02	0.979490	Diamond	I02

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	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	1.95	64.97	100	0.072	0.046	13.9	6.8		336423

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.95	1.98	100		0.854	0.543		6.7

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	SAD	THROUGHOUT	1.95	129.94	333266	3124	99.95	0.16726	0.16708	0.1867	RANDOM	37.76

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]
-0.09		0.27	1.48		-1.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.359
r_dihedral_angle_4_deg	19.062
r_dihedral_angle_3_deg	11.945
r_dihedral_angle_1_deg	9.294
r_long_range_B_refined	8.466
r_long_range_B_other	8.466
r_scangle_other	3.981
r_scbond_it	2.641
r_scbond_other	2.641
r_mcangle_it	2.061

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.359
r_dihedral_angle_4_deg	19.062
r_dihedral_angle_3_deg	11.945
r_dihedral_angle_1_deg	9.294
r_long_range_B_refined	8.466
r_long_range_B_other	8.466
r_scangle_other	3.981
r_scbond_it	2.641
r_scbond_other	2.641
r_mcangle_it	2.061
r_mcangle_other	2.06
r_angle_refined_deg	1.859
r_mcbond_it	1.453
r_mcbond_other	1.453
r_angle_other_deg	1.429
r_chiral_restr	0.128
r_bond_refined_d	0.021
r_gen_planes_refined	0.013
r_bond_other_d	0.01
r_gen_planes_other	0.008
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded