4G3U

Mycobacterium smegmatis DprE1 - monoclinic crystal form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-15
Detector	ADSC QUANTUM 4
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	105.152, 65.808, 108.504
Unit cell angles	90.00, 109.00, 90.00

Refinement procedure

Resolution	34.196 - 2.689
R-factor	0.2218
Rwork	0.220
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.715
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_1000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	102.589	102.589	2.850
High resolution limit [Å]	2.689	7.960	2.689
Rmerge	0.113	0.022	0.625
Number of reflections	36583	1389	5862
<I/σ(I)>	10.83	41.36	2.34
Completeness [%]	92.7	85.3	92.6
Redundancy	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SITTING DROP	7.5	277	30% butanol, 0.2 M sodium chloride, 0.1 M Tris, 0.5% N,N-dimethyldodecylamine-N-oxide, pH 7.5, SITTING DROP, temperature 277K