4HOG

Candida glabrata dihydrofolate reductase complexed with NADPH and 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (UCP111H)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-26
Detector	ADSC QUANTUM 4r
Wavelength(s)	0.97899
Spacegroup name	P 41
Unit cell lengths	42.828, 42.828, 229.948
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.290 - 2.000
R-factor	0.1878
Rwork	0.185
R-free	0.23730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cse
RMSD bond length	0.008
RMSD bond angle	1.356
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.089	0.063	0.195
Number of reflections	27817
<I/σ(I)>	13.2
Completeness [%]	99.9	97.9	99.6
Redundancy	7.6	7.7	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	PEG 4000, MgCl, Tris, pH 8.5, vapor diffusion, hanging drop, temperature 277K