Experiment: 5ELC

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1 M Bicine-Tris, 12.5% PEG1000, 12.5% PEG3350, 12.5% MPD, 0.03 M calcium chloride, 0.03 M magnesium chloride

Crystal Properties
Matthews coefficient	Solvent content
2.1	41.53

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	PIXEL	DECTRIS PILATUS3 2M		2014-10-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE MASSIF-1	0.965	ESRF	MASSIF-1

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	1.5	47.62	94.4	0.064	9.2	2.6		146071

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	1.5	1.59	85.2		0.625	1.34	2.4

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	3CHB	1.5	47.62	138740	7329	94.45	0.22332	0.22141	0.25956	RANDOM	19.088

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]
-8.77		1.63	-0.74		9.51

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.852
r_dihedral_angle_4_deg	24.784
r_dihedral_angle_3_deg	13.862
r_dihedral_angle_1_deg	9.34
r_long_range_B_refined	4.231
r_long_range_B_other	4.231
r_scangle_other	2.508
r_mcangle_it	2.081
r_mcangle_other	2.081
r_angle_refined_deg	1.956

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.852
r_dihedral_angle_4_deg	24.784
r_dihedral_angle_3_deg	13.862
r_dihedral_angle_1_deg	9.34
r_long_range_B_refined	4.231
r_long_range_B_other	4.231
r_scangle_other	2.508
r_mcangle_it	2.081
r_mcangle_other	2.081
r_angle_refined_deg	1.956
r_scbond_it	1.653
r_scbond_other	1.653
r_mcbond_it	1.385
r_mcbond_other	1.385
r_angle_other_deg	1.181
r_chiral_restr	0.151
r_bond_refined_d	0.015
r_gen_planes_refined	0.009
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