4DQV

Crystal structure of reductase (R) domain of non-ribosomal peptide synthetase from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, Hamburg
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9004
Spacegroup name	P 31 2 1
Unit cell lengths	59.058, 59.058, 238.988
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.150 - 2.300
R-factor	0.23181
Rwork	0.229
R-free	0.27772
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.111
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.150	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.092	0.062	0.454
Number of reflections	22544
<I/σ(I)>	12.8
Completeness [%]	99.9	99.7	99.8
Redundancy	12.1	10.7	12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	2.5M ammonium sulphate, 100mM MES, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293K