9DSN

D306A 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 EIGER2 XE 16M
Wavelength(s)	0.953644
Spacegroup name	P 21 21 21
Unit cell lengths	101.217, 139.257, 181.625
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.750 - 2.300
R-factor	0.1937
Rwork	0.192
R-free	0.22840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.642
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]	48.750	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.108	1.590
Rmeas	0.113	1.656
Rpim	0.031	0.454
Total number of observations	1544924	66776
Number of reflections	114176	5318
<I/σ(I)>	15.7	1.7
Completeness [%]	99.8
Redundancy	13.5	12.6
CC(1/2)	0.999	0.633

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	8% PEG 4k, 16% glycerol, 0.02 M each carboxylic acid, 0.1 MES/imidazole pH 6.5