9DTV

Structure of D141A mutant of M.tuberculosis MenD (SEPHCHC Synthase)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	P 21 21 21
Unit cell lengths	101.425, 140.443, 184.141
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.420 - 2.420
R-factor	0.1953
Rwork	0.193
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.599
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]	49.190	2.460
High resolution limit [Å]	2.420	2.420
Rmerge	0.269	5.234
Rmeas	0.275	5.331
Rpim	0.053	1.007
Total number of observations	2724267	136321
Number of reflections	100844	4917
<I/σ(I)>	12.4	0.7
Completeness [%]	100.0
Redundancy	27	27.7
CC(1/2)	0.999	0.302

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	6% w/v PEG8K, 12% ethylene glycol, halide mix (NaI, NaBr, NaF) 0.03M each, 0.1 M MOPS/HEPES pH 7.5