Experiment: 5ELF

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, SITTING DROP	8.5	293	0.1 M Bicine-Tris, 9% PEG1000, 9% PEG3350, 9% MPD, 0.03 M calcium chloride, 0.03 M magnesium chloride. Microseeding.

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.61

Symmetry
Space Group	P 21 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		2014-10-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.979	ESRF	ID29

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.55	48.92	99.6	9.2	5.2		153547

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.55	1.64	98.8		1.2	5

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	1.55	48.92	145899	7664	99.59	0.1811	0.17907	0.21956	RANDOM	20.241

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]
-1.25			2.12		-0.88

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.446
r_dihedral_angle_4_deg	26.31
r_dihedral_angle_3_deg	12.505
r_dihedral_angle_1_deg	7.154
r_long_range_B_other	5.642
r_long_range_B_refined	5.641
r_scangle_other	3.13
r_mcangle_other	2.179
r_mcangle_it	2.178
r_scbond_it	2.054

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.446
r_dihedral_angle_4_deg	26.31
r_dihedral_angle_3_deg	12.505
r_dihedral_angle_1_deg	7.154
r_long_range_B_other	5.642
r_long_range_B_refined	5.641
r_scangle_other	3.13
r_mcangle_other	2.179
r_mcangle_it	2.178
r_scbond_it	2.054
r_scbond_other	2.052
r_angle_refined_deg	1.902
r_mcbond_it	1.479
r_mcbond_other	1.476
r_angle_other_deg	1.231
r_chiral_restr	0.153
r_bond_refined_d	0.017
r_gen_planes_refined	0.009
r_bond_other_d	0.004
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