4YVE

ROCK 1 bound to methoxyphenyl 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	181.980, 181.980, 90.560
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.860 - 3.400
R-factor	0.2192
Rwork	0.218
R-free	0.24430
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 (7.1SSI)
Data scaling software	d*TREK (7.1SSI)
Refinement software	BUSTER-TNT (BUSTER 2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.780	29.780	3.520
High resolution limit [Å]	3.400	7.290	3.400
Rmerge	0.155	0.056	0.480
Total number of observations	178283	17381	17983
Number of reflections	23765
<I/σ(I)>	4.2	12.2	1.3
Completeness [%]	99.0	98	100
Redundancy	7.41	6.89	7.51

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