4F7W

Crystal structure of Klebsiella pneumoniae pantothenate kinase in complex with N-pentylpantothenamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-24
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97931
Spacegroup name	P 21 21 21
Unit cell lengths	127.837, 130.825, 192.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.645 - 2.100
R-factor	0.187
Rwork	0.185
R-free	0.22610
RMSD bond length	0.013
RMSD bond angle	1.414
Data reduction software	XDS
Data scaling software	SCALA (CCP4_3.3.16)
Phasing software	PHASER
Refinement software	REFMAC (5.7.0027)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge	0.148	0.040	0.900
Total number of observations		44020	181294
Number of reflections	187511
<I/σ(I)>	13.6649
Completeness [%]	100.0	99.45	99.91
Redundancy	7.08	6.99	6.68

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.5 uL protein + 0.5 uL buffer (20% PEG3350, 0.2 M tri-lithium citrate) + 0.2 uL (+/-)-1,3-butanediol, VAPOR DIFFUSION, SITTING DROP, temperature 291K