Experiment: 6EON

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3D3A

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	20 mM 1,6-Hexanediol, 20 mM 1-Butanol, 20 mM 1,2-Propanediol (racemic), 20 mM 2-Propanol, 20 mM 1,4-Butanediol, 20 mM 1,3-Propanediol, 100 mM Imidazole-MES pH 6.5, 30% Glycerol and 30% polyethylene glycol 4000

Crystal Properties
Matthews coefficient	Solvent content
2.53	51.39

Symmetry
Space Group	P 2 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS3 6M		2014-01-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02	0.9795	Diamond	I02

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.75	46.61	99.3	0.998	13.8	7		92027

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.75	1.77	92		0.92	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	3D3A	1.75	46.61	87417	4544	99.57	0.15737	0.15624	0.17846	RANDOM	17.784

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]
0.02			0.08		-0.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.26
r_dihedral_angle_4_deg	14.094
r_dihedral_angle_3_deg	11.545
r_dihedral_angle_1_deg	6.495
r_long_range_B_refined	4.206
r_long_range_B_other	4.206
r_scangle_other	2.858
r_mcangle_it	1.785
r_mcangle_other	1.785
r_scbond_it	1.753

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.26
r_dihedral_angle_4_deg	14.094
r_dihedral_angle_3_deg	11.545
r_dihedral_angle_1_deg	6.495
r_long_range_B_refined	4.206
r_long_range_B_other	4.206
r_scangle_other	2.858
r_mcangle_it	1.785
r_mcangle_other	1.785
r_scbond_it	1.753
r_scbond_other	1.753
r_angle_refined_deg	1.431
r_mcbond_it	1.117
r_mcbond_other	1.116
r_angle_other_deg	0.92
r_chiral_restr	0.091
r_bond_refined_d	0.01
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.001
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