4WOU

Crystal Structure of Mtb PEPCK in complex with GDP and metals

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	120
Detector technology	CCD
Collection date	2011-04-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.91993
Spacegroup name	C 2 2 21
Unit cell lengths	103.316, 125.172, 122.147
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.578 - 2.122
R-factor	0.179
Rwork	0.177
R-free	0.21120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.105
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.122
Rmerge	0.110
Number of reflections	44852
<I/σ(I)>	27.75
Completeness [%]	99.8
Redundancy	8.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	10% (w/v) PEG 3350, 0.2 M KH2PO4