4FDN

Mycobacterium tuberculosis DprE1 in complex with CT325 - hexagonal crystal form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-09
Detector	RIGAKU SATURN 944
Spacegroup name	P 64
Unit cell lengths	127.700, 127.700, 64.400
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.750 - 2.400
R-factor	0.184
Rwork	0.182
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	DPRE1 - MONOCLINIC CRYSTAL FORM
RMSD bond length	0.008
RMSD bond angle	1.158
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.360	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.093	0.565
Number of reflections	23678
<I/σ(I)>	20.8	3.3
Completeness [%]	99.9	99.3
Redundancy	10.6	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6	288	0.1 M sodium cacodylate 44% ethylene glycol, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K