9DQI

D306N 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)	0.9537319
Spacegroup name	P 21 21 21
Unit cell lengths	101.565, 139.978, 183.859
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.130 - 2.390
R-factor	0.1969
Rwork	0.195
R-free	0.23110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.621
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]	49.130	2.430
High resolution limit [Å]	2.390	2.390
Rmerge	0.167	3.140
Rmeas	0.170	3.201
Rpim	0.033	0.618
Total number of observations	2806983	136691
Number of reflections	104327	5126
<I/σ(I)>	16.7	1.1
Completeness [%]	100.0
Redundancy	26.9	26.7
CC(1/2)	0.999	0.579

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M MOPS/HEPES pH 7.5, 6% w/v PEG 8K, 12% v/v ethylene glycol, 0.03M halide mix (NaI, NaBr, NaF).