Experiment: 5LZG

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		293	0.1 M MES/Imidazole buffer, pH 6.5, 10% PEG 1000, 10 % PEG 3350, 10 % MPD, 0.03 M divalent cations

Crystal Properties
Matthews coefficient	Solvent content
2.16	42.99

Symmetry
Space Group	C 1 2 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 PILATUS 6M-F		2015-02-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	0.991872	ESRF	ID23-1

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	1.12	47.8	74.3	0.999	8.94	2.7		139423

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	1.12	1.19	13.7		0.359	0.7	1.6

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	1.13	47.8	132437	6982	74.4	0.17587	0.17471	0.1975	RANDOM	17.565

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]
-0.79		0.24	-0.58		1.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.016
r_dihedral_angle_4_deg	20.864
r_dihedral_angle_3_deg	11.485
r_dihedral_angle_1_deg	7.102
r_long_range_B_refined	4.213
r_long_range_B_other	4.213
r_angle_refined_deg	1.899
r_scangle_other	1.59
r_angle_other_deg	1.258
r_mcangle_other	1.089

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.016
r_dihedral_angle_4_deg	20.864
r_dihedral_angle_3_deg	11.485
r_dihedral_angle_1_deg	7.102
r_long_range_B_refined	4.213
r_long_range_B_other	4.213
r_angle_refined_deg	1.899
r_scangle_other	1.59
r_angle_other_deg	1.258
r_mcangle_other	1.089
r_mcangle_it	1.088
r_scbond_it	1.025
r_scbond_other	1.025
r_mcbond_it	0.686
r_mcbond_other	0.662
r_chiral_restr	0.115
r_bond_refined_d	0.019
r_gen_planes_refined	0.011
r_bond_other_d	0.006
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