5Y8L

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3OBB

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	7.5	295	0.02M MgCl2.6H2O, 0.1M HEPES pH 7.5, 22% w/v polyacrylic acid sodium salt 5100

Crystal Properties
Matthews coefficient	Solvent content
2.84	56.64

Symmetry
Space Group	P 65

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	Bruker PHOTON II		2015-09-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER D8 QUEST	0.95372

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	1.85	111.54	100	0.161	7.6	5.3		56709

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.85	1.95	100		0.161	7.6

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	3OBB	1.85	111.54	53812	2875	100	0.144	0.142	0.183	RANDOM	20.12

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]
0.25	0.12		0.25		-0.81

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.691
r_dihedral_angle_4_deg	16.339
r_dihedral_angle_3_deg	13.096
r_long_range_B_refined	7.227
r_long_range_B_other	7.227
r_dihedral_angle_1_deg	6.149
r_scangle_other	4.456
r_scbond_it	2.975
r_scbond_other	2.972
r_mcangle_it	2.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.691
r_dihedral_angle_4_deg	16.339
r_dihedral_angle_3_deg	13.096
r_long_range_B_refined	7.227
r_long_range_B_other	7.227
r_dihedral_angle_1_deg	6.149
r_scangle_other	4.456
r_scbond_it	2.975
r_scbond_other	2.972
r_mcangle_it	2.1
r_mcangle_other	2.1
r_angle_refined_deg	1.94
r_mcbond_it	1.485
r_mcbond_other	1.485
r_angle_other_deg	1.115
r_chiral_restr	0.123
r_bond_refined_d	0.019
r_gen_planes_refined	0.01
r_bond_other_d	0.002
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