9FLF

Three-Dimensional Structure of Human Carbonic Anhydrase IX in Complex with a Covalent Inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97626
Spacegroup name	H 3
Unit cell lengths	152.110, 152.110, 172.510
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.350 - 2.200
R-factor	0.16953
Rwork	0.168
R-free	0.20215
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.774
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.350	2.250
High resolution limit [Å]	2.200	2.200
Rmerge	0.072	1.159
Number of reflections	75528	4445
<I/σ(I)>	17.2	1.9
Completeness [%]	100.0	100
Redundancy	10.7	11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	294	CRYSTALLIZATION CONDITIONS: 1.0 M DI-AMMONIUM HYDROGEN PHOSPHATE, 0.1 M SODIUM ACETATE PH 4.5, PROTEIN 10 MG/ML, 2-5 MM INHIBITOR (STOCK SOLUTION WAS 100 MM INHIBITOR DISSOLVED IN 100% DIMETHYL SULFOXIDE), VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K