9RJ2

Bub1 kinase domain in complex with covalent inhibitor BM047

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	2023-07-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.965
Spacegroup name	P 21 21 21
Unit cell lengths	51.394, 115.969, 124.679
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.494 - 2.300
Rwork	0.200
R-free	0.24860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.539
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]	47.520	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	33190	3254
<I/σ(I)>	11.5
Completeness [%]	98.3
Redundancy	3.9
CC(1/2)	0.998	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M HEPES pH 7.0, 20% PEG3350, 0.1 M calcium chloride