5ZXB

Crystal structure of ACK1 with compound 10d

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97950
Spacegroup name	P 1 21 1
Unit cell lengths	71.182, 43.120, 93.891
Unit cell angles	90.00, 98.34, 90.00

Refinement procedure

Resolution	36.775 - 2.198
R-factor	0.2087
Rwork	0.206
R-free	0.25660
RMSD bond length	0.009
RMSD bond angle	1.468
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.775	2.277
High resolution limit [Å]	2.198	2.198
Number of reflections	28669
<I/σ(I)>	12.2
Completeness [%]	98.1
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.3	291	0.1M Bis-Tris pH6.3 0.2M AmSO4 28% PEG3350 10mM DTT