Experiment: 5MAI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		in house MELK structure

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	10-20% PEG 3350 or PEG 4000, 0.1 M BIS TRIS pH 6.5, 0.6M NaCl

Crystal Properties
Matthews coefficient	Solvent content
2.51	50.92

Symmetry
Space Group	I 41 3 2

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	Toroidal mirror	2016-10-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	0.976254	ESRF	ID23-1

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	2.15	53.48	100	0.063	0.999	18.1	8.6		22725

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	2.15	2.27	100		0.793	0.798	3.1	8.5

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	in house MELK structure	2.15	53.48	21616	1089	99.89	0.19162	0.18939	0.2371	RANDOM	53.954

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.164
r_dihedral_angle_4_deg	19.596
r_dihedral_angle_3_deg	17.017
r_long_range_B_refined	8.957
r_long_range_B_other	8.956
r_scangle_other	7.037
r_dihedral_angle_1_deg	6.016
r_mcangle_it	5.189
r_mcangle_other	5.188
r_scbond_it	4.487

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.164
r_dihedral_angle_4_deg	19.596
r_dihedral_angle_3_deg	17.017
r_long_range_B_refined	8.957
r_long_range_B_other	8.956
r_scangle_other	7.037
r_dihedral_angle_1_deg	6.016
r_mcangle_it	5.189
r_mcangle_other	5.188
r_scbond_it	4.487
r_scbond_other	4.485
r_mcbond_it	3.605
r_mcbond_other	3.603
r_angle_refined_deg	1.562
r_angle_other_deg	1.008
r_chiral_restr	0.087
r_bond_refined_d	0.012
r_gen_planes_refined	0.007
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