3DTC

Crystal structure of mixed-lineage kinase MLK1 complexed with compound 16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X9A
Synchrotron site	NSLS
Beamline	X9A
Temperature [K]	100
Detector technology	CCD
Collection date	2001-02-11
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97915
Spacegroup name	P 21 21 2
Unit cell lengths	56.930, 126.304, 41.359
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.600
R-factor	0.221
Rwork	0.218
R-free	0.28200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	CNS (1.0)

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	2.600
Rmerge	0.079
Number of reflections	9475
Completeness [%]	96.8
Redundancy	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	12% PEG20000, 0.2 M ammonium sulfate, 0.1 M MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K