Experiment: 5FYG

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5		0.1 M BIS-TRIS PROPANE PH 5.5; 25% PEG 3350 (W/V); 30 MG PER ML PROTEIN; SOAK WITH 10 MM HYDROXYDODECANOIC ACID

Crystal Properties
Matthews coefficient	Solvent content
2.07	41.3

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	PIXEL	PILATUS		2015-01-30	M	SINGLE WAVELENGTH

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

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	2.22	56.89	100	0.14	10	6.6		47442		2

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	2.22	2.29	100		0.63	2.6	6.8

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 3RWL	2.22	56.89	43348	2239	99.97	0.18977	0.1873	0.23937	RANDOM	36.211

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]
-1.03			1.55		-0.52

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.972
r_dihedral_angle_4_deg	16.018
r_dihedral_angle_3_deg	14.96
r_dihedral_angle_1_deg	6.085
r_mcangle_it	4.016
r_scbond_it	3.296
r_mcbond_it	2.806
r_mcbond_other	2.804
r_angle_refined_deg	1.8
r_angle_other_deg	1.576

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.972
r_dihedral_angle_4_deg	16.018
r_dihedral_angle_3_deg	14.96
r_dihedral_angle_1_deg	6.085
r_mcangle_it	4.016
r_scbond_it	3.296
r_mcbond_it	2.806
r_mcbond_other	2.804
r_angle_refined_deg	1.8
r_angle_other_deg	1.576
r_chiral_restr	0.113
r_bond_refined_d	0.015
r_gen_planes_refined	0.009
r_bond_other_d	0.007
r_gen_planes_other	0.006
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded