4GI7

Crystal structure of Klebsiella pneumoniae pantothenate kinase in complex with a pantothenate analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03321
Spacegroup name	P 21 21 21
Unit cell lengths	127.928, 130.938, 193.022
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.681 - 1.950
R-factor	0.188
Rwork	0.186
R-free	0.22000
RMSD bond length	0.010
RMSD bond angle	1.385
Data reduction software	XDS
Data scaling software	SCALA (CCP4_3.3.16)
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge	0.129	0.080	0.850
Total number of observations		55131	214666
Number of reflections	234904
<I/σ(I)>	9.2755
Completeness [%]	99.9	99.61	99.11
Redundancy	7.1	7	6.36

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.5 uL protein + 0.5 uL buffer (20% PEG3350, 0.2 M tri-lithium citrate, pH 7.0) + 0.2 uL 40% 2,5-hexanediol, VAPOR DIFFUSION, SITTING DROP, temperature 291K