7DQT

Crystal structure of O6-methylguanine methyltransferase Y91F variant

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	2016-11-19
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	48.102, 52.839, 61.837
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.938 - 1.130
Rwork	0.171
R-free	0.19660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wrj
RMSD bond length	0.018
RMSD bond angle	2.176
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]	40.170	40.170	1.150
High resolution limit [Å]	1.130	6.190	1.130
Rmerge	0.066	0.077	0.178
Rmeas	0.069	0.082	0.186
Rpim	0.019	0.025	0.053
Total number of observations	755764	4835	33246
Number of reflections	59665	435	2845
<I/σ(I)>	26.1	38.3	11.9
Completeness [%]	99.9	99.4	97.7
Redundancy	12.7	11.1	11.7
CC(1/2)	0.998	0.980	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M Potassium chloride, 0.05 M HEPES pH 7.5, 35% v/v Pentaerythritol propoxylate (5/4 PO/OH)