8HMT

The complex of ACK1 with the inhibitor 2-142

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	CCD
Collection date	2022-09-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97914
Spacegroup name	P 1 21 1
Unit cell lengths	51.710, 133.010, 110.667
Unit cell angles	90.00, 90.35, 90.00

Refinement procedure

Resolution	51.710 - 3.170
R-factor	0.2088
Rwork	0.206
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.498
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	110.680	10.030
High resolution limit [Å]	3.170	3.170
Rpim	0.116	0.443
Number of reflections	23600	3695
<I/σ(I)>	6
Completeness [%]	93.2
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG 4000, 0.2M Bis-Tris ph 6.4