2GM1

Crystal structure of the mitotic kinesin eg5 in complex with mg-adp and n-(3-aminopropyl)-n-((3-benzyl-5-chloro-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)(cyclopropyl)methyl)-4-methylbenzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2003-06-26
Detector	ADSC
Spacegroup name	P 1 21 1
Unit cell lengths	64.700, 112.600, 108.100
Unit cell angles	90.00, 90.20, 90.00

Refinement procedure

Resolution	49.860 - 2.300
Rwork	0.230
R-free	0.26900
Structure solution method	MR
Starting model (for MR)	EG5 TETRAMER
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.067	0.271
Number of reflections	67500
<I/σ(I)>	18.2	5.1
Completeness [%]	99.7	99.1
Redundancy	3.8	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	277	1:1 reservoir: 0.1 M NaHEPES pH 7.5, 0.2 M MgCl2, 28% (v/v) PEG-3350; protein: 3.69 mg/ml (90 uM) in 20 mM PIPES pH 6.8, 2 mM MgCl2, 1 mM EGTA, 25 mM DTT, 478 uM ADP, 478 uM BMS-607205, 1.0% DMSO , pH 7.8, vapor diffusion, hanging drop, temperature 277K