5KKT

ROCK 1 bound to azaindole thiazole piperazine 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	2004-03-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1
Spacegroup name	P 31 2 1
Unit cell lengths	182.910, 182.910, 90.560
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.810 - 2.800
R-factor	0.223
Rwork	0.222
R-free	0.23700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2etr
RMSD bond length	0.010
RMSD bond angle	1.110
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]	29.900	29.900	2.900
High resolution limit [Å]	2.800	6.020	2.800
Rmerge	0.068	0.034	0.344
Rmeas	0.068
Total number of observations	292615	28986	28721
Number of reflections	42532
<I/σ(I)>	14.7	33.3	4.8
Completeness [%]	98.6	97.9	99.9
Redundancy	6.57	6.31	6.47

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