5UQR

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	2015-02-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	69.724, 94.110, 124.404
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.110 - 1.750
R-factor	0.14372
Rwork	0.142
R-free	0.17529
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.498
Data scaling software	HKL-2000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.078	0.529
Rmeas	0.104	0.634
Rpim	0.041	0.303
Number of reflections	77525	3801
<I/σ(I)>	16.4	2.33
Completeness [%]	98.1	91.6
Redundancy	5.7	3.9
CC(1/2)		0.722

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.15 M DL-Malic Acid pH 7.0, 20% PEG3350