6DWE

Crystal structure of tryptophan synthase from M. tuberculosis - aminoacrylate- and BRD0059-bound form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97926
Spacegroup name	P 21 21 21
Unit cell lengths	135.093, 159.396, 165.226
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.899 - 2.691
R-factor	0.1564
Rwork	0.155
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tcj
RMSD bond length	0.002
RMSD bond angle	0.751
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.750
High resolution limit [Å]	2.691	7.300	2.691
Rmerge	0.163	0.048	0.745
Rmeas	0.178	0.052	0.827
Rpim	0.070	0.021	0.352
Number of reflections	98448	5265	4648
<I/σ(I)>	4.3
Completeness [%]	99.3	99.8	94.5
Redundancy	6.3	6.2	5.1
CC(1/2)		0.998	0.610

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	8% Tacsimate, pH 8.0, 20% PEG3350, 100 mM sodium malonate, pH 7.0