9HGP

Human Carbonic Anhydrase II in complex with a synthetic aromatic oligoamide foldamer

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.87313
Spacegroup name	P 21 21 2
Unit cell lengths	81.682, 78.970, 46.116
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.170 - 2.050
R-factor	0.1767
Rwork	0.171
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	2.018
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	17.170	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.149	0.492
Rmeas	0.168	0.553
Rpim	0.075
Number of reflections	19166	3555
<I/σ(I)>	7.2
Completeness [%]	99.0	97.2
Redundancy	4.4
CC(1/2)	0.960	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	25% PEG 4000, 200 mM Li2SO4, 100 mM Tris pH 8.5