4L6H

Crystal structure of the Candida albicans Methionine Synthase in complex with Methotrexate and Homocysteine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97648
Spacegroup name	P 21 21 21
Unit cell lengths	77.068, 98.981, 101.936
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.890 - 1.750
R-factor	0.19168
Rwork	0.189
R-free	0.23486
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.828
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.900	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.069	0.548
Number of reflections	78948
<I/σ(I)>	11.2
Completeness [%]	99.8	99.8
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	50 mM NaI, 27% (w/v) PEG 3350, 0.25 mM DTT, 0.15 mM ZnSO4, 10 mM Methotrexate-Glu3, 5 mM L-Homocysteine, 20 mM Tris-Cl pH 7.4 , VAPOR DIFFUSION, HANGING DROP, temperature 293K