Experiment: 4YVV

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4FAM

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	289	15-20% (w/v) PEG 8000, 100 mM MES, 0.14M NaCl

Crystal Properties
Matthews coefficient	Solvent content
2.41	49.06

Symmetry
Space Group	P 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	OXFORD ONYX CCD		2014-12-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SEALED TUBE	OXFORD DIFFRACTION ENHANCE ULTRA	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	Rrim I (All)	Rpim I (All)	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	2.3	80.269	99.9	0.184	0.2	0.077	9.6	6.5	29829	29829

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.3	2.42	100		0.626	0.626	0.264	0.9	6.4	4342

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	4FAM	2.3	80.269	28296	1510	99.86	0.20113	0.19842	0.25341	RANDOM	27.935

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]
-0.04	0.03	0.02	-0.04	0.01	0.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.683
r_dihedral_angle_4_deg	14.35
r_dihedral_angle_3_deg	13.858
r_dihedral_angle_1_deg	6.423
r_long_range_B_refined	6.044
r_long_range_B_other	5.958
r_scangle_other	3.958
r_mcangle_it	3.026
r_mcangle_other	3.026
r_scbond_it	2.428

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.683
r_dihedral_angle_4_deg	14.35
r_dihedral_angle_3_deg	13.858
r_dihedral_angle_1_deg	6.423
r_long_range_B_refined	6.044
r_long_range_B_other	5.958
r_scangle_other	3.958
r_mcangle_it	3.026
r_mcangle_other	3.026
r_scbond_it	2.428
r_scbond_other	2.428
r_mcbond_it	1.907
r_mcbond_other	1.902
r_angle_refined_deg	1.704
r_angle_other_deg	1.012
r_chiral_restr	0.091
r_bond_refined_d	0.014
r_gen_planes_refined	0.008
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