9OAF

Room temperature structure of human carbonic anhydrase IX mimic in complex with vorinostat (drug soak)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	293
Detector technology	PIXEL
Collection date	2024-12-05
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.7293
Spacegroup name	P 1 21 1
Unit cell lengths	42.579, 41.671, 72.582
Unit cell angles	90.00, 104.01, 90.00

Refinement procedure

Resolution	22.930 - 1.400
R-factor	0.155
Rwork	0.154
R-free	0.17400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.309
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.730	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.065	0.527
Rpim	0.042	0.350
Number of reflections	48869	3712
<I/σ(I)>	10.4	2.5
Completeness [%]	96.2	76.9
Redundancy	3.3	3.1
CC(1/2)	0.996	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	50 mM Tris HCl pH 8.0, 1.25 M sodium citrate