7DQQ

Crystal structure of Sulfurisphaera tokodaii O6-methylguanine methyltransferase Y91F/C120S variant in complex with O6-methyldeoxyguanosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	48.473, 53.166, 62.085
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.236 - 2.600
Rwork	0.191
R-free	0.28410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wrj
RMSD bond length	0.008
RMSD bond angle	1.571
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.470	48.470	2.720
High resolution limit [Å]	2.600	9.010	2.600
Rmerge	0.040	0.019	0.139
Rmeas	0.044	0.021	0.151
Rpim	0.017	0.009	0.059
Total number of observations	33206	808	4225
Number of reflections	5304	155	642
<I/σ(I)>	32.3	53.9	12.9
Completeness [%]	100.0	99.3	100
Redundancy	6.3	5.2	6.6
CC(1/2)	0.999	1.000	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	5% v/v TacsimateTM pH 7.0, 0.1 M HEPES pH 7.0, 10% w/v Polyethylene glycol monomethyl ether 5,000