5U26

Crystal Structure of Mycobacterium tuberculosis Dihydrofolate Reductase Bound to NADP and p218 Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-25
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	29.050, 66.980, 77.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.463 - 1.850
R-factor	0.1501
Rwork	0.148
R-free	0.19150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dfr
RMSD bond length	0.018
RMSD bond angle	1.724
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_1702)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.098	0.041	0.582
Number of reflections	12959
<I/σ(I)>	23.24	66.73	4.32
Completeness [%]	96.1	98.4	86.8
Redundancy	15.4
CC(1/2)	0.999	1.000	0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	Mycobacterium tuberculosis DHFR, R9978 at 10 mg/ml, Batch number BOS051006 against RigakuReagents Ammonium Sulfate Screen, condition B10: 2.2M ammonium sulfate + 0.2M potassium acetate; 20% EG cryo; crystal tracking ID 255057b10 (puck gel2-3)