Experiment: 5E97

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5E8M

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1 M MES [5.5] 0.1 M MgCl2 17% PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.32	47

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 PILATUS 6M-F		2015-08-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.979	Diamond	I04

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	1.63	38.42	99.5	11.7	4		61989

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	1.64	1.67			0.61

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	5e8m	1.63	38.42	57972	3125	99.79	0.16733	0.16571	0.19677	taken from apo structure	29.499

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]
1.02		0.57	-0.28		-0.82

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.29
r_dihedral_angle_4_deg	17.469
r_dihedral_angle_3_deg	12.524
r_long_range_B_refined	6.638
r_long_range_B_other	6.637
r_dihedral_angle_1_deg	6.336
r_scangle_other	4.553
r_mcangle_it	3.328
r_mcangle_other	3.327
r_scbond_it	2.905

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.29
r_dihedral_angle_4_deg	17.469
r_dihedral_angle_3_deg	12.524
r_long_range_B_refined	6.638
r_long_range_B_other	6.637
r_dihedral_angle_1_deg	6.336
r_scangle_other	4.553
r_mcangle_it	3.328
r_mcangle_other	3.327
r_scbond_it	2.905
r_scbond_other	2.904
r_mcbond_it	2.185
r_mcbond_other	2.185
r_angle_refined_deg	1.671
r_angle_other_deg	0.974
r_chiral_restr	0.097
r_bond_refined_d	0.014
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