Experiment: 5V3Q

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1EEM	PDB entry 1EEM

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	1.0-1.2 M ammonium sulfate, 50 mM sodium acetate, pH 4.6

Crystal Properties
Matthews coefficient	Solvent content
2.38	48.34

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MAR scanner 345 mm plate		2016-01-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.54

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	2.25	50	98.4	0.027	0.997	57.84	5.2		12979			26.6

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.25	2.33	97.4		0.13	0.991	13.51	5.3

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 1EEM	2.25	49.45	12277	686	98.59	0.17314	0.16988	0.23266	RANDOM	38.415

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]
0.44	0.22		0.44		-1.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.354
r_dihedral_angle_4_deg	21.111
r_dihedral_angle_3_deg	16.994
r_dihedral_angle_1_deg	6.939
r_long_range_B_refined	5.659
r_long_range_B_other	5.61
r_scangle_other	3.061
r_angle_refined_deg	2.291
r_mcangle_it	2.277
r_mcangle_other	2.277

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.354
r_dihedral_angle_4_deg	21.111
r_dihedral_angle_3_deg	16.994
r_dihedral_angle_1_deg	6.939
r_long_range_B_refined	5.659
r_long_range_B_other	5.61
r_scangle_other	3.061
r_angle_refined_deg	2.291
r_mcangle_it	2.277
r_mcangle_other	2.277
r_scbond_it	1.984
r_scbond_other	1.96
r_mcbond_it	1.445
r_mcbond_other	1.438
r_angle_other_deg	1.19
r_chiral_restr	0.142
r_bond_refined_d	0.024
r_gen_planes_refined	0.012
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