5KKS

ROCK 1 bound to azaindole thiazole inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	110
Detector technology	CCD
Collection date	2004-02-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1
Spacegroup name	P 31 2 1
Unit cell lengths	182.340, 182.340, 90.620
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.670 - 3.300
R-factor	0.215
Rwork	0.213
R-free	0.25400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2etr
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	d*TREK
Data scaling software	d*TREK (8.0SSI)
Phasing software	BUSTER-TNT
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.820	29.820	3.420
High resolution limit [Å]	3.300	7.080	3.300
Rmerge	0.145	0.047	0.514
Rmeas	0.145
Total number of observations	178468	17300	17663
Number of reflections	25592
<I/σ(I)>	7.4	18.7	2.8
Completeness [%]	97.2	89.4	99.6
Redundancy	6.69	6.25	6.83

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	0.45 mM protein, 5% PEG3350, 100 mM MES, 50 mM calcium chloride, 10 mM DTT