9GUC

Adhiron-mediated Identification of a Novel and Selective Allosteric Pocket in Aurora Kinase A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	193
Detector technology	PIXEL
Collection date	2024-01-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.6199
Spacegroup name	P 31 2 1
Unit cell lengths	88.920, 88.920, 100.050
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.662 - 2.100
Rwork	0.191
R-free	0.23190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.745
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.960	41.970	2.140
High resolution limit [Å]	2.100	5.710	2.100
Number of reflections	27145	1477	1335
<I/σ(I)>	13.8
Completeness [%]	100.0		98.6
Redundancy	19.7
CC(1/2)	1.000	1.000	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	Molecular Dimensions (Morpheous-Fusion)Condition E6 90 mM LiNaK; 1.2 % Cholic acid derivative; 0.1 M Buffer System 2 (0.5M Sodium HEPES; 0.5M MOPS (acid)); 7.5pH; 30 % Precipitant Mix 1 (40% v/v PEG 500 MME; 20 % w/v PEG 20000)