Experiment: 5LBO

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3SL3

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	24% PEG 3350, 30% Ethylene Glycol, 0.1 M HEPES

Crystal Properties
Matthews coefficient	Solvent content
2.63	53.19

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	CRL	2016-04-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.97623	Diamond	I03

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	160.8	96.4	0.113	0.998	13.8	6.5		80611

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	2.25	2.38	100		0.763	2.6	6.5

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	3SL3	2.25	91.4	76504	4023	96.37	0.1754	0.17365	0.20965	RANDOM	45.341

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]
1.17			-2.19		1.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.563
r_dihedral_angle_4_deg	20.26
r_dihedral_angle_3_deg	15.572
r_long_range_B_refined	9.564
r_long_range_B_other	9.564
r_scangle_other	7.753
r_mcangle_it	5.325
r_mcangle_other	5.325
r_scbond_it	5.185
r_scbond_other	5.184

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.563
r_dihedral_angle_4_deg	20.26
r_dihedral_angle_3_deg	15.572
r_long_range_B_refined	9.564
r_long_range_B_other	9.564
r_scangle_other	7.753
r_mcangle_it	5.325
r_mcangle_other	5.325
r_scbond_it	5.185
r_scbond_other	5.184
r_dihedral_angle_1_deg	5.18
r_mcbond_it	3.795
r_mcbond_other	3.795
r_angle_refined_deg	1.699
r_angle_other_deg	1.649
r_chiral_restr	0.104
r_bond_refined_d	0.015
r_bond_other_d	0.01
r_gen_planes_refined	0.01
r_gen_planes_other	0.008
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