4ESX

Crystal structure of C. albicans Thi5 complexed with PLP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-02-17
Detector	PSI PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	55.157, 100.458, 126.198
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.349 - 2.200
R-factor	0.1738
Rwork	0.171
R-free	0.22750
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	The H66G mutant structure determined at 1.6 angstrom
RMSD bond length	0.007
RMSD bond angle	1.061
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.105	0.037	0.690
Number of reflections	36139
<I/σ(I)>	5.6
Completeness [%]	98.9	96	99.8
Redundancy	5.1	4.9	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.3	295	20% PEG 3350, 0.2 M ammonium chloride, pH 5.3, vapor diffusion, hanging drop, temperature 295K