9RI2

Crystal structure of bacillithiol methyltransferase NmbA from Chlorobaculum tepidum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-05
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	53.751, 55.517, 186.017
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.670 - 2.700
R-factor	0.2147
Rwork	0.213
R-free	0.25290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.556
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.670	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.228	1.230
Rmeas	0.256	1.382
Rpim	0.114	0.617
Number of reflections	15493	2017
<I/σ(I)>	6.3	1.3
Completeness [%]	97.0	97
Redundancy	4.9	4.7
CC(1/2)	0.981	0.455

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	298	13 mg/mL protein (1:1) 0.03 M citric acid, 0.07 M BIS-TRIS propane, pH = 7.6, 20 % w/v polyethylene glycol 3,350