5BML

ROCK 1 bound to a pyridine thiazole inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	120
Detector technology	CCD
Collection date	2004-03-10
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.1
Spacegroup name	P 31 2 1
Unit cell lengths	182.590, 182.590, 91.390
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.900 - 2.950
R-factor	0.2067
Rwork	0.205
R-free	0.23530
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Refinement software	BUSTER-TNT (2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.910	29.910	3.000
High resolution limit [Å]	2.900	6.230	2.900
Rmerge	0.070	0.026	0.463
Total number of observations	218314	21307	21832
Number of reflections	38972
<I/σ(I)>	14	37.1	3.3
Completeness [%]	99.7	97.6	100
Redundancy	5.38	5.32	5.17

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	4.5% PEG3350, 100mM MES, pH 5.5, 50mM CaCl2, 10mM DTT, 0.45 mM protein, VAPOR DIFFUSION, HANGING DROP, temperature 298K