9RJ4

Bub1 kinase domain in complex with inhibitor LEI221

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.965
Spacegroup name	P 1 21 1
Unit cell lengths	67.579, 50.105, 114.015
Unit cell angles	90.00, 101.96, 90.00

Refinement procedure

Resolution	66.200 - 1.850
Rwork	0.186
R-free	0.22350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.346
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.105))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	111.540	1.890
High resolution limit [Å]	1.850	1.850
Number of reflections	61085	3779
<I/σ(I)>	14.2
Completeness [%]	95.3
Redundancy	2.1
CC(1/2)	0.998	0.667

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M HEPES pH 7.0, 18% PEG3350, 0.1 M calcium chloride