4EWH

Co-crystal structure of ACK1 with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Detector technology	CCD
Detector	ADSC QUANTUM 315
Spacegroup name	C 1 2 1
Unit cell lengths	201.202, 42.480, 71.031
Unit cell angles	90.00, 95.29, 90.00

Refinement procedure

Resolution	100.000 - 2.500
R-factor	0.2588
Rwork	0.256
R-free	0.31320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	2.137
Data scaling software	SCALA (3.1.20)
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.173	60.464	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge	0.058	0.027	0.437
Total number of observations		2303	11084
Number of reflections	21086
<I/σ(I)>	16.4	20.6	1.7
Completeness [%]	99.8	98.3	99.9
Redundancy	3.6	3.3	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	vapor diffusion, temperature 298K