7T1I

Crystal structure of CAB1 Pantothenate Kinase from Saccharomyces cerevisiae in complex with compound YU385597

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	87.969, 92.109, 99.099
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.870 - 2.400
R-factor	0.1835
Rwork	0.181
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uj5
RMSD bond length	0.007
RMSD bond angle	1.544
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.100	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.128	0.545
Rpim	0.050	0.216
Number of reflections	30602	2235
<I/σ(I)>	10.1	3.7
Completeness [%]	100.0	100
Redundancy	6.8	7
CC(1/2)	0.994	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	287	0.2 M Li Sulfate, 0.1 M Bis-Tris pH 5.5, 25% w/v PEG 3350