4M2X

Mycobacterium tuberculosis dihydrofolate reductase complexed with trimetrexate (TMQ)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2009-03-18
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.542
Spacegroup name	P 1
Unit cell lengths	36.090, 64.838, 68.062
Unit cell angles	93.48, 94.10, 100.25

Refinement procedure

Resolution	30.856 - 2.260
Rwork	0.197
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.680
Data reduction software	d*TREK (9.7 W8RSSI)
Data scaling software	d*TREK (9.7 W8RSSI)
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.700	67.700	2.340
High resolution limit [Å]	2.260	4.870	2.260
Rmerge	0.069	0.048	0.233
Total number of observations		5507	5151
Number of reflections	27037
<I/σ(I)>	7.2	15.1	2.4
Completeness [%]	95.7	97.7	93.6
Redundancy	1.96	1.96	1.95

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	289	15% PEG 6000, 100 mM sodium acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 289K