5FYP

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5FYO	PDB ENTRY 5FYO

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	10		PEG3350 24-27%, CAPS/BICINE MIX PH 9.0-10 GRID, BEST CRYSTALS CLOSER TO PH 10, SEEDING FROM PACT H4 (0.2M KSCN, 20% PEG3350, BIS TRIS PROPANE PH 8.5), ORYX ROBOT, 24 WELL PLATE, HANGING DROPS

Crystal Properties
Matthews coefficient	Solvent content
1.97	37.8

Symmetry
Space Group	P 43 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 PILATUS3 6M		2014-10-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03		Diamond	I03

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	1.17	67.61	99.9	0.08	17.2	11.7		346088		2

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	PDB ENTRY 5FYO	1.17	67.61	328719	17243	99.94	0.12594	0.1248	0.1476	RANDOM	12.925

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]
0.01			0.01		-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	39.003
r_dihedral_angle_2_deg	35.01
r_rigid_bond_restr	22.483
r_dihedral_angle_4_deg	16.249
r_dihedral_angle_3_deg	11.188
r_sphericity_bonded	11.103
r_dihedral_angle_1_deg	6.309
r_long_range_B_refined	4.852
r_long_range_B_other	4.679
r_scangle_other	3.168

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	39.003
r_dihedral_angle_2_deg	35.01
r_rigid_bond_restr	22.483
r_dihedral_angle_4_deg	16.249
r_dihedral_angle_3_deg	11.188
r_sphericity_bonded	11.103
r_dihedral_angle_1_deg	6.309
r_long_range_B_refined	4.852
r_long_range_B_other	4.679
r_scangle_other	3.168
r_scbond_it	2.781
r_scbond_other	2.781
r_angle_other_deg	2.153
r_mcangle_other	1.873
r_mcangle_it	1.872
r_mcbond_it	1.706
r_mcbond_other	1.704
r_angle_refined_deg	1.552
r_chiral_restr	0.1
r_bond_refined_d	0.014
r_gen_planes_refined	0.01
r_bond_other_d	0.009
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