4U89

4'-phosphopantetheinyl transferase PptT from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-04-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98011
Spacegroup name	C 2 2 21
Unit cell lengths	99.808, 121.263, 48.828
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.320 - 1.400
R-factor	0.1398
Rwork	0.138
R-free	0.16630
Structure solution method	SAD
RMSD bond length	0.025
RMSD bond angle	2.415
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.316	30.316	1.480
High resolution limit [Å]	1.400	4.180	1.400
Rmerge	0.069	0.049	0.514
Rmeas	0.074	0.053	0.570
Total number of observations	408859
Number of reflections	58569	2363	9261
<I/σ(I)>	15.12	36.6	2.73
Completeness [%]	99.7	99.7	98.5
Redundancy	6.98

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	285	22% PEG 1000, 0.2 M LiSO4, 0.1 M phosphate-citrate pH 4.0
1	VAPOR DIFFUSION, HANGING DROP	4	285	22% PEG 1000, 0.2 M LiSO4, 0.1 M phosphate-citrate pH 4.0