Experiment: 5MXF

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
2.68	54.16

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	PIXEL	DECTRIS PILATUS 6M		2013-12-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1	0.9184	BESSY	14.1

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	1.9	44.11	100	0.076	0.999	22.4	10.7		34705

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	1.9	2	100		0.457	0.945	5.3	11

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	1.9	44.11	32917	1746	99.99	0.16871	0.16724	0.19573	RANDOM	23.486

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]
0.29	0.14		0.29		-0.93

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.853
r_dihedral_angle_3_deg	10.896
r_dihedral_angle_1_deg	7.742
r_dihedral_angle_4_deg	6.726
r_long_range_B_refined	3.843
r_long_range_B_other	3.423
r_scangle_other	2.022
r_mcangle_it	1.7
r_mcangle_other	1.7
r_angle_refined_deg	1.306

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.853
r_dihedral_angle_3_deg	10.896
r_dihedral_angle_1_deg	7.742
r_dihedral_angle_4_deg	6.726
r_long_range_B_refined	3.843
r_long_range_B_other	3.423
r_scangle_other	2.022
r_mcangle_it	1.7
r_mcangle_other	1.7
r_angle_refined_deg	1.306
r_scbond_it	1.302
r_scbond_other	1.301
r_mcbond_it	1.124
r_mcbond_other	1.123
r_angle_other_deg	0.936
r_chiral_restr	0.089
r_bond_refined_d	0.009
r_bond_other_d	0.006
r_gen_planes_refined	0.005
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