7T1H

Crystal structure of CAB1 Pantothenate Kinase from Saccharomyces cerevisiae in complex with compound YU281445

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	2020-12-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97857
Spacegroup name	P 1
Unit cell lengths	51.140, 52.770, 70.570
Unit cell angles	71.26, 85.82, 64.46

Refinement procedure

Resolution	66.630 - 1.900
R-factor	0.1825
Rwork	0.180
R-free	0.22710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uj5
RMSD bond length	0.008
RMSD bond angle	1.504
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]	66.630	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.052	0.492
Rpim	0.033	0.305
Number of reflections	46068	3365
<I/σ(I)>	12.3	2.4
Completeness [%]	97.7	96.5
Redundancy	3.4	3.5
CC(1/2)	0.991	0.866

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	287	0.18 M Sodium fluoride, 20% w/v PEG 3350