5U27

Crystal Structure of Mycobacterium tuberculosis Dihydrofolate Reductase Bound to NADP and p65 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	2014-08-14
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	29.730, 66.550, 77.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.519 - 2.050
R-factor	0.1686
Rwork	0.166
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dfr
RMSD bond length	0.005
RMSD bond angle	1.149
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1769))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.074	0.036	0.253
Number of reflections	10006
<I/σ(I)>	15.34	29.71	4.16
Completeness [%]	98.0	97.9	84.7
Redundancy	5.04
CC(1/2)	0.998	0.998	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	289	Mycobacterium tuberculosis DHFR, R9978 at 14.76 mg/ml, Batch number 1639001 against Microlytic MCSG1 Screen, condition H6: 0.1 M Sodium Acetate:HCl pH 4.6, 3.5 M Sodium formate ; crystal tracking ID 256965h6 (puck fpd7-3)