Experiment: 4YVP

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.3	289	23-27% (w/v) PEG 4000, 100 mM Hepes, 10mM CaCl2, 0.4M NaCl

Crystal Properties
Matthews coefficient	Solvent content
2.3	46.58

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	OXFORD ONYX CCD	OXFORD ONYX CCD	2014-08-27	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)	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	2.6	88.385	99.81	0.277	0.14	5.1	3.9	20327	19305

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	2.6	2.667	100		0.667	0.667	0.395	0.9	3.9	2923

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	3NTY	2.6	88.38	19305	1006	99.81	0.21338	0.21159	0.24724	RANDOM	19.05

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]
-1.04		-0.66	-0.8		1.92

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.116
r_dihedral_angle_4_deg	15.468
r_dihedral_angle_3_deg	13.958
r_dihedral_angle_1_deg	6.63
r_long_range_B_refined	3.601
r_long_range_B_other	3.569
r_scangle_other	1.944
r_mcangle_it	1.853
r_mcangle_other	1.853
r_angle_refined_deg	1.571

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.116
r_dihedral_angle_4_deg	15.468
r_dihedral_angle_3_deg	13.958
r_dihedral_angle_1_deg	6.63
r_long_range_B_refined	3.601
r_long_range_B_other	3.569
r_scangle_other	1.944
r_mcangle_it	1.853
r_mcangle_other	1.853
r_angle_refined_deg	1.571
r_scbond_it	1.118
r_scbond_other	1.118
r_mcbond_it	1.069
r_mcbond_other	1.069
r_angle_other_deg	1
r_chiral_restr	0.081
r_bond_refined_d	0.011
r_gen_planes_refined	0.006
r_bond_other_d	0.003
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