5UQO

Crystal structure of 2-methylcitrate synthase from Aspergillus fumigatus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	60.548, 116.333, 153.816
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.500
R-factor	0.19314
Rwork	0.191
R-free	0.23310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.602
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.010	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.066	0.590
Rmeas	0.104	0.724
Rpim	0.044	0.318
Number of reflections	34715	1814
<I/σ(I)>	21.1	2.04
Completeness [%]	95.0	92.4
Redundancy	4.9	4.7
CC(1/2)		0.806

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M NaTartrate dibasic dihydrate, 20% PEG3350 pH 7.3