7CSM

Crystal structure of Sulfurisphaera tokodaii O6-methylguanine methyltransferase C120S 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	2019-06-29
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	48.213, 52.868, 62.088
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.109 - 1.250
Rwork	0.169
R-free	0.19240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wrj
RMSD bond length	0.018
RMSD bond angle	2.095
Data reduction software	XDS (Mar 15, 2019)
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.210	48.210	1.270
High resolution limit [Å]	1.250	6.850	1.250
Rmerge	0.038	0.032	0.180
Rmeas	0.042	0.035	0.195
Rpim	0.016	0.014	0.075
Total number of observations	285375	1912	13707
Number of reflections	44164	328	2124
<I/σ(I)>	27	48.3	9.3
Completeness [%]	99.1	99.3	97.9
Redundancy	6.5	5.8	6.5
CC(1/2)	0.999	0.999	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M Ammonium sulfate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350