Experiment: 5MKW

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		obtained by SeMet SAD phasing

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	20% (w/v) PEG10,000 + 100 mM HEPES pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
3.17	61.21

Symmetry
Space Group	P 21 21 21

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		2015-02-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.9174	Diamond	I04-1

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	54.88	99.9	0.208	0.997	11	13.2		24666

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	2.05	99.7		1.862	0.522	1.4	11.9

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	obtained by SeMet SAD phasing	2	54.48	23410	1209	99.89	0.194	0.19185	0.2	0.23613	0.25	RANDOM	31.134

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]
0.1			0.31		-0.41

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.65
r_dihedral_angle_4_deg	20.606
r_dihedral_angle_3_deg	15.743
r_long_range_B_refined	7.578
r_long_range_B_other	7.473
r_dihedral_angle_1_deg	6.647
r_scangle_other	4.772
r_scbond_it	3.124
r_scbond_other	3.122
r_mcangle_other	3.001

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.65
r_dihedral_angle_4_deg	20.606
r_dihedral_angle_3_deg	15.743
r_long_range_B_refined	7.578
r_long_range_B_other	7.473
r_dihedral_angle_1_deg	6.647
r_scangle_other	4.772
r_scbond_it	3.124
r_scbond_other	3.122
r_mcangle_other	3.001
r_mcangle_it	2.997
r_mcbond_it	2.069
r_mcbond_other	2.062
r_angle_refined_deg	1.498
r_angle_other_deg	1.017
r_chiral_restr	0.106
r_gen_planes_refined	0.015
r_bond_refined_d	0.013
r_gen_planes_other	0.008
r_bond_other_d	0.004
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