9QVZ

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	2023-12-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.95373
Spacegroup name	P 32 2 1
Unit cell lengths	86.560, 86.560, 107.990
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.000 - 2.390
R-factor	0.2944
Rwork	0.292
R-free	0.33590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.622
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.000	2.430
High resolution limit [Å]	2.390	2.390
Rmerge	0.036	3.373
Rmeas	0.038	3.546
Rpim	0.011	1.094
Number of reflections	18994	2661
<I/σ(I)>	43	0.8
Completeness [%]	100.0	99.7
Redundancy	20.2	20
CC(1/2)	1.000	0.342

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)