5UQQ

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	2013-10-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	82.393, 130.012, 261.535
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.410 - 2.300
R-factor	0.1867
Rwork	0.185
R-free	0.21434
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.509
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.330
High resolution limit [Å]	2.300	2.300
Rmerge	0.081	0.528
Rmeas	0.117	0.777
Rpim	0.052	0.354
Number of reflections	118739	4770
<I/σ(I)>	18.4	2.35
Completeness [%]	99.7	99.7
Redundancy	4.9	4.8
CC(1/2)		0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M NaTartrate, 20% PEG3350 pH 7.85