4KM0

Crystal structure of dihydrofolate reductase from Mycobacterium tuberculosis in complex with pyrimethamine

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 1 21 1
Unit cell lengths	32.320, 63.450, 78.120
Unit cell angles	90.00, 100.80, 90.00

Refinement procedure

Resolution	17.980 - 1.300
R-factor	0.1553
Rwork	0.152
R-free	0.21020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	2.330
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]	76.736	17.978	1.370
High resolution limit [Å]	1.300	4.110	1.300
Rmerge		0.039	0.413
Total number of observations		10884	45242
Number of reflections	75734
<I/σ(I)>	11.5	13.5	1.8
Completeness [%]	99.4	98	98.4
Redundancy	4.4	4.5	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	8% PEG 4000, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K