6M89

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5W2G

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	298	35% (w/v) PEG 400, 0.1 M Li2SO4, 100 mM MES Imidanzol buffer , pH 6.0, 50 mM beta-mercaptoethanol at 298K. To obtain complex structure, the apo crystal was further soaked under 35% (w/v) PEG 400, 0.1 M Li2SO4, 100 mM HEPES, pH 7.5 at 298K in the presence of 2 mM quercetin for 3 days.

Crystal Properties
Matthews coefficient	Solvent content
2.18	43.59

Symmetry
Space Group	P 42 21 2

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 MX300-HS		2018-04-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1	APS	22-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	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	1.85	50	99.9	0.096	0.099	0.025	0.998	30.7	16.2		22745			17.57

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.85	1.88	100		0.827	0.853	0.207	0.888	3.77	16.6

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	FOURIER SYNTHESIS	THROUGHOUT	5W2G	1.85	40	21533	1161	99.61	0.17668	0.17366	0.23445	RANDOM	24.991

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]
-0.26			-0.26		0.52

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	41.322
r_dihedral_angle_2_deg	33.231
r_sphericity_bonded	20.023
r_dihedral_angle_3_deg	12.703
r_dihedral_angle_4_deg	9.515
r_dihedral_angle_1_deg	6.03
r_long_range_B_refined	4.44
r_long_range_B_other	4.335
r_scangle_other	2.991
r_mcangle_other	2.944

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	41.322
r_dihedral_angle_2_deg	33.231
r_sphericity_bonded	20.023
r_dihedral_angle_3_deg	12.703
r_dihedral_angle_4_deg	9.515
r_dihedral_angle_1_deg	6.03
r_long_range_B_refined	4.44
r_long_range_B_other	4.335
r_scangle_other	2.991
r_mcangle_other	2.944
r_mcangle_it	2.943
r_scbond_it	2.272
r_scbond_other	2.271
r_mcbond_it	2.086
r_mcbond_other	2.082
r_angle_refined_deg	1.29
r_rigid_bond_restr	1.076
r_angle_other_deg	0.896
r_chiral_restr	0.07
r_bond_refined_d	0.008
r_gen_planes_refined	0.005
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