4KM2

Crystal structure of Dihydrofolate reductase from Mycobacterium tuberculosis in an open conformation in complex with trimethoprim

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-08
Detector	MAR CCD 165 mm
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	64.160, 65.280, 79.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.990 - 1.400
R-factor	0.1437
Rwork	0.141
R-free	0.20080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	2.432
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.515	21.992	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge		0.037	0.771
Total number of observations		19160	82655
Number of reflections	65906
<I/σ(I)>	13.5	15	1
Completeness [%]	99.0	99.1	98
Redundancy	8.9	8.4	8.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.05M KCl, 0.01M MgCl2, 15% PEG 6000, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K