2Q2Z

Crystal Structure of KSP in Complex with Inhibitor 22

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-01-04
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	69.200, 79.450, 160.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.600 - 3.000
R-factor	0.1935
Rwork	0.188
R-free	0.29040
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.142
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	CNS
Refinement software	BUSTER-TNT (1.9.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.600	3.110
High resolution limit [Å]	3.000	3.000
Rmerge	0.129	0.358
Number of reflections	17087
<I/σ(I)>	8.7	4.3
Completeness [%]	93.3	99.1
Redundancy	5.9	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	PEG3350, Potassium Phosphate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K