2AJ9

X-ray crystal structure of W42A,R161A double mutant of Mycobacterium tuberculosis beta-ketoacyl-ACP synthase III

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	110
Collection date	2003-11-02
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	64.174, 56.021, 88.190
Unit cell angles	90.00, 90.57, 90.00

Refinement procedure

Resolution	28.010 - 2.500
Rwork	0.225
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m1m
RMSD bond length	0.008
RMSD bond angle	1.320
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Number of reflections	21086
<I/σ(I)>	13.1
Completeness [%]	96.5	98.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	microbatch under oil	7.5	291	0.2 M ammonium sulfate, 30 % w/v PEG 8000, pH 7.5, microbatch under oil, temperature 291K