Experiment: 5FRE

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.5		0.1M CH3COONA PH 4.5, 0.2M (CH3CHOO)2CA, 8% (PEG 550 MME AND PEG 20,000)

Crystal Properties
Matthews coefficient	Solvent content
2.47	50.3

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315		2015-04-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM30A		ESRF	BM30A

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	1.9	39.69	98.8	0.07	13.2	3.8		50882		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	1.9	1.94	93.4		0.39	3	3.5

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 5FRA	1.9	40.61	48349	2479	98.56	0.17471	0.17291	0.20874	RANDOM	18.228

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]
0.29		-0.51	-0.56		0.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.212
r_dihedral_angle_4_deg	19.257
r_dihedral_angle_3_deg	12.902
r_dihedral_angle_1_deg	7.387
r_scbond_it	2.224
r_mcangle_it	1.877
r_angle_refined_deg	1.718
r_mcbond_it	1.266
r_mcbond_other	1.245
r_angle_other_deg	0.941

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.212
r_dihedral_angle_4_deg	19.257
r_dihedral_angle_3_deg	12.902
r_dihedral_angle_1_deg	7.387
r_scbond_it	2.224
r_mcangle_it	1.877
r_angle_refined_deg	1.718
r_mcbond_it	1.266
r_mcbond_other	1.245
r_angle_other_deg	0.941
r_chiral_restr	0.095
r_bond_refined_d	0.014
r_gen_planes_refined	0.007
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_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