Experiment: 5OAL

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2XYS

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Reservoir buffer: 20 % PEG3350 0.2 M Mg formate Protein buffer: 50 mM trism 250 mM NaCl Ph 7.5, 0.5 mM strychnine

Crystal Properties
Matthews coefficient	Solvent content
2.68	54.16

Symmetry
Space Group	P 32

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	150	CCD	ADSC QUANTUM 315r		2015-12-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	0.97627	ESRF	ID23-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	3.2	72.85	98.7	0.212	0.991	8.3	8.1		59286			51.7

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.2	3.29	98.5		1.073	0.691	2.3	7.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	2xys	3.2	72.85	56374	2910	98.58	0.1898	0.18764	0.23053	RANDOM	77.086

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]
2.81	1.41		2.81		-9.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.341
r_dihedral_angle_3_deg	18.865
r_long_range_B_refined	17.661
r_long_range_B_other	17.661
r_dihedral_angle_4_deg	16.132
r_scangle_other	14.029
r_mcangle_it	13.441
r_mcangle_other	13.441
r_scbond_it	9.451
r_scbond_other	9.448

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.341
r_dihedral_angle_3_deg	18.865
r_long_range_B_refined	17.661
r_long_range_B_other	17.661
r_dihedral_angle_4_deg	16.132
r_scangle_other	14.029
r_mcangle_it	13.441
r_mcangle_other	13.441
r_scbond_it	9.451
r_scbond_other	9.448
r_mcbond_it	8.915
r_mcbond_other	8.913
r_dihedral_angle_1_deg	8.443
r_angle_refined_deg	2.053
r_angle_other_deg	1.111
r_chiral_restr	0.103
r_bond_refined_d	0.017
r_gen_planes_refined	0.01
r_bond_other_d	0.006
r_gen_planes_other	0.002
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