1U4D

Structure of the ACK1 Kinase Domain bound to Debromohymenialdisine

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]	100
Detector technology	CCD
Collection date	2003-03-09
Detector	ADSC QUANTUM 4
Spacegroup name	P 1 21 1
Unit cell lengths	81.552, 42.918, 85.149
Unit cell angles	90.00, 112.02, 90.00

Refinement procedure

Resolution	46.600 - 2.100
R-factor	0.205
Rwork	0.203
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB CODE 1U46
RMSD bond length	0.019
RMSD bond angle	1.810
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	MOLREP
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.600	2.210
High resolution limit [Å]	2.100	2.100
Number of reflections	32292
<I/σ(I)>	14.6	2.6
Completeness [%]	99.7	98.3
Redundancy	3.5	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	291	PEG 2000, sodium chloride, magnesium chloride, TRIS, TCEP, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K, pH 7.50