Experiment: 5O2J

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5	290	0.1 M MMT buffer pH 5 25% (w/v) and PEG 1500

Crystal Properties
Matthews coefficient	Solvent content
2.33	47.11

Symmetry
Space Group	P 21 21 2

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 PILATUS 6M		2017-02-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.92819	Diamond	I04-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rpim I (All)	CC (Half)	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	1.52	33.25	100	0.039	0.999	11.9	12.4		44234

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.52	1.55	100		0.607	0.51	1.2	10.3

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.52	33.25	42000	2196	99.96	0.16064	0.15921	0.18847	RANDOM	22.051

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]
-0.75			-0.31		1.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.141
r_scbond_it	19.115
r_scbond_other	19.115
r_long_range_B_refined	14.332
r_long_range_B_other	14.33
r_scangle_other	14.28
r_dihedral_angle_4_deg	14.012
r_dihedral_angle_3_deg	11.031
r_dihedral_angle_1_deg	5.679
r_mcangle_it	4.005

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.141
r_scbond_it	19.115
r_scbond_other	19.115
r_long_range_B_refined	14.332
r_long_range_B_other	14.33
r_scangle_other	14.28
r_dihedral_angle_4_deg	14.012
r_dihedral_angle_3_deg	11.031
r_dihedral_angle_1_deg	5.679
r_mcangle_it	4.005
r_mcangle_other	4.004
r_mcbond_it	3.359
r_mcbond_other	3.349
r_angle_refined_deg	1.477
r_angle_other_deg	0.998
r_chiral_restr	0.096
r_bond_refined_d	0.013
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001
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