Experiment: 5MXH

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	3.7-4.3 M NaCl, 100 mM Hepes pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.71	54.62

Symmetry
Space Group	P 31 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	CCD	RAYONIX MX-225		2016-06-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.3	0.895	BESSY	14.3

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	1.95	44.35	100	0.099	0.999	18.8	11.1		32451

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.95	2.06	100		0.79	0.877	3.2	11.2

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	5MXE	1.95	44.35	30740	1655	99.9	0.18075	0.17875	0.21719	RANDOM	29.159

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]
0.56	0.28		0.56		-1.8

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.26
r_dihedral_angle_4_deg	13.11
r_dihedral_angle_3_deg	12.736
r_dihedral_angle_1_deg	7.82
r_long_range_B_refined	4.98
r_long_range_B_other	4.757
r_scangle_other	3.301
r_mcangle_other	2.641
r_mcangle_it	2.64
r_scbond_it	2.236

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.26
r_dihedral_angle_4_deg	13.11
r_dihedral_angle_3_deg	12.736
r_dihedral_angle_1_deg	7.82
r_long_range_B_refined	4.98
r_long_range_B_other	4.757
r_scangle_other	3.301
r_mcangle_other	2.641
r_mcangle_it	2.64
r_scbond_it	2.236
r_scbond_other	2.235
r_mcbond_it	1.828
r_mcbond_other	1.823
r_angle_refined_deg	1.491
r_angle_other_deg	0.998
r_chiral_restr	0.1
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.001
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