9GBA

3-methylbenzoyl-CoA reductase from Thauera chlorobenzoica (MbdONPQ) + AMPPNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	148.410, 243.180, 164.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.220 - 3.000
R-factor	0.2057
Rwork	0.204
R-free	0.23850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	1.271
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.100
High resolution limit [Å]	3.000	12.000	3.000
Rmerge	0.138	0.033	1.849
Rmeas	0.151	0.036	2.066
Number of reflections	57975	1009	5052
<I/σ(I)>	10.35
Completeness [%]	97.0
Redundancy	5.7
CC(1/2)	0.998	0.999	0.399

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	PEG 8000, pentanediol, oxomethalate, buffer mix pH 6.5