4OL9

Crystal Structure of putative 2-dehydropantoate 2-reductase PanE from Mycobacterium tuberculosis complexed with NADP and oxamate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 21 21 2
Unit cell lengths	64.590, 108.520, 47.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.500 - 1.850
R-factor	0.1473
Rwork	0.146
R-free	0.17650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g17
RMSD bond length	0.010
RMSD bond angle	1.496
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.500		1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.091	0.033	0.537
Number of reflections	29066	381	2146
<I/σ(I)>	14.26	33.55	3.41
Completeness [%]	99.7	97.7	99.9
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	Protein incubated with 4mM NADP for ~5min, then added 1 to 1 with Morpheus(g5): 10% PEG-20,0000, 20% PEG-MME-550, 0.1M MOPS/HEPES-Na, pH=7.5, 0.02M each sodium formate, ammonium acetate, trisodium citrate, sodium potassium L-tartarate, sodium oxamate, VAPOR DIFFUSION, SITTING DROP, temperature 289K