4G3T

Mycobacterium smegmatis DprE1 - hexagonal crystal form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-31
Detector	MAR CCD 165 mm
Wavelength(s)	0.979
Spacegroup name	P 32 2 1
Unit cell lengths	64.148, 64.148, 275.462
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.239 - 2.346
R-factor	0.2286
Rwork	0.227
R-free	0.25560
Structure solution method	SAD
RMSD bond length	0.003
RMSD bond angle	0.724
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SnB
Refinement software	PHENIX (dev_1000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.531	47.531	2.490
High resolution limit [Å]	2.346	6.970	2.346
Rmerge	0.122	0.012	0.012
Number of reflections	28628	1186	4549
<I/σ(I)>	10.74	24.73	2.01
Completeness [%]	99.7	95.4	99.5
Redundancy	9.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SITTING DROP	6.8	277	15-20% isopropanol, 0.2 M sodium citrate, 0.5% N,N-dimethyldodecylamine-N-oxide, pH 6.8, SITTING DROP, temperature 277K