5MNS

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4XE3

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		294	4M HCOONa

Crystal Properties
Matthews coefficient	Solvent content
3.11	60.49

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 2M		2014-06-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.2	0.918409	BESSY	14.2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.62	120	99.5	0.1	13.63	6.09		98805

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	2.62	2.78	97		0.8		6.8

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	4XE3	2.62	120	93879	4932	99.6	0.211	0.208	0.258	RANDOM	55.81

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]
-3.13		-0.85	2.04		1.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.818
r_dihedral_angle_3_deg	19.049
r_dihedral_angle_4_deg	17.555
r_long_range_B_refined	6.513
r_long_range_B_other	6.487
r_dihedral_angle_1_deg	5.672
r_mcangle_other	4.003
r_mcangle_it	4.002
r_scangle_other	3.672
r_mcbond_it	2.413

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.818
r_dihedral_angle_3_deg	19.049
r_dihedral_angle_4_deg	17.555
r_long_range_B_refined	6.513
r_long_range_B_other	6.487
r_dihedral_angle_1_deg	5.672
r_mcangle_other	4.003
r_mcangle_it	4.002
r_scangle_other	3.672
r_mcbond_it	2.413
r_mcbond_other	2.41
r_scbond_it	2.134
r_scbond_other	2.134
r_angle_refined_deg	1.379
r_angle_other_deg	0.995
r_chiral_restr	0.075
r_bond_refined_d	0.009
r_gen_planes_refined	0.006
r_gen_planes_other	0.004
r_bond_other_d	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