6CIG

CRYSTAL STRUCTURE ANALYSIS OF SELENOMETHIONINE SUBSTITUTED ISOFLAVONE O-METHYLTRANSFERASE

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.25	288	Protein in 25 mM HEPES (pH 7.5), 100 mM NaCl, 1 mM DTT was mixed at 1:1 ratio with the crystallization buffer 17% (w/v) PEG 8000, 0.05 M TAPS (pH 8.25), 0.35 M lithium sulfate, 2 mM DTT

Crystal Properties
Matthews coefficient	Solvent content
2.79	55.84

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 145.81	α = 90
b = 50.24	β = 106.76
c = 63.74	γ = 90

Symmetry
Space Group	C 1 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	105	CCD	ADSC QUANTUM 4		1999-12-12	M	SINGLE WAVELENGTH
2	1	x-ray	105	CCD	ADSC QUANTUM 4		1999-12-12	M	MAD
3	1	x-ray	105	CCD	ADSC QUANTUM 4		1999-12-12	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.97460	SSRL	BL9-2
2	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.9785	SSRL	BL9-2
3	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.9787	SSRL	BL9-2

Data Collection

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	1.65	99	97.6	0.034	15.6	6		52130	2	2	26.6

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	1.65	1.68	95.2		0.3		2	4669

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MAD	THROUGHOUT	1.65	39.28	49529	2622	97.58	0.1475	0.1461	0.1739	RANDOM	29.911

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]
0.05		-0.33	0.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.541
r_dihedral_angle_4_deg	13.479
r_dihedral_angle_3_deg	11.121
r_dihedral_angle_1_deg	5.704
r_angle_refined_deg	1.585
r_angle_other_deg	1.059
r_chiral_restr	0.101
r_bond_refined_d	0.013
r_gen_planes_refined	0.008
r_bond_other_d	0.002

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.541
r_dihedral_angle_4_deg	13.479
r_dihedral_angle_3_deg	11.121
r_dihedral_angle_1_deg	5.704
r_angle_refined_deg	1.585
r_angle_other_deg	1.059
r_chiral_restr	0.101
r_bond_refined_d	0.013
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2746
Nucleic Acid Atoms
Solvent Atoms	492
Heterogen Atoms	81

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
DENZO	data reduction
SCALEPACK	data scaling
SHARP	phasing

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.