4YVC

ROCK 1 bound to 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]	100
Detector technology	CCD
Collection date	2003-01-28
Detector	ADSC QUANTUM 4
Wavelength(s)	1.1
Spacegroup name	P 31 2 1
Unit cell lengths	181.430, 181.430, 91.504
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.870 - 3.200
R-factor	0.1932
Rwork	0.192
R-free	0.22060
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2etr
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	BUSTER-TNT (BUSTER 2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	3.250
High resolution limit [Å]	3.200	8.470	3.200
Rmerge	0.084	0.034	0.418
Total number of observations	131464
Number of reflections	27010
<I/σ(I)>	8.9
Completeness [%]	93.8	90.8	93.4

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