5UJF

Crystal Structure of Mycobacterium tuberculosis Dihydrofolate Reductase Bound p218 Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-20
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 32 2 1
Unit cell lengths	59.490, 59.490, 102.670
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.1814
Rwork	0.179
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1df7
RMSD bond length	0.007
RMSD bond angle	0.911
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1615))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.047	0.018	0.567
Rmeas	0.050	0.020	0.608
Number of reflections	9811	132	710
<I/σ(I)>	29.29	69.54	4.13
Completeness [%]	99.9	97.1	99.9
Redundancy	7.468	5.5	7.613
CC(1/2)	1.000	1.000	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	Crystal Screen HT condition C6: 200mM Ammonium sulfate, 30% (w/v) PEG 8000, protein conc. 10 mg/ml, cryo 20% ethylene glycol