5UQU

Crystal structure of mutant 2-methylcitrate synthase (mcsAG352A) from Aspergillus fumigatus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-23
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	70.764, 94.151, 123.492
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.100 - 1.700
R-factor	0.16003
Rwork	0.158
R-free	0.19213
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.703
Data reduction software	HKL-2000
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	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.062	0.799
Rmeas	0.081	0.785
Rpim	0.029	0.278
Number of reflections	81628	4534
<I/σ(I)>	35.19	3.28
Completeness [%]	94.1	100
Redundancy	7.8	7.9
CC(1/2)		0.857

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M Ammonium Sulfate, 0.1M Tris pH 8.5, 25% PEG3350