Experiment: 6EL2

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5MWR

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Bis Tris propane pH 8.5, 0.2M Sodium nitrate, 20% w/v PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.37	48.2

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	173	PIXEL	DECTRIS PILATUS3 6M		2015-02-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.97625	ESRF	ID29

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rrim I (All)	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	1.9	45.89	94.4	0.065	0.997	10.03	3.2		30909

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.9	1.95	66		0.727	0.567		2.3

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	5MWR	1.9	45.89	29363	1546	94.59	0.18855	0.18636	0.23038	RANDOM	39.364

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]
-2.21		-1.09	4.05		-0.72

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.624
r_dihedral_angle_4_deg	22.726
r_dihedral_angle_3_deg	14.545
r_long_range_B_refined	8.772
r_long_range_B_other	8.766
r_scangle_other	7.171
r_dihedral_angle_1_deg	5.786
r_scbond_it	4.727
r_scbond_other	4.726
r_mcangle_it	4.303

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.624
r_dihedral_angle_4_deg	22.726
r_dihedral_angle_3_deg	14.545
r_long_range_B_refined	8.772
r_long_range_B_other	8.766
r_scangle_other	7.171
r_dihedral_angle_1_deg	5.786
r_scbond_it	4.727
r_scbond_other	4.726
r_mcangle_it	4.303
r_mcangle_other	4.302
r_mcbond_other	3.188
r_mcbond_it	3.187
r_angle_refined_deg	2.021
r_angle_other_deg	1.031
r_chiral_restr	0.236
r_bond_refined_d	0.018
r_gen_planes_refined	0.008
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