8S4F

Human carbonic anhydrase I covalently bound to AV21-08

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97552
Spacegroup name	P 21 21 21
Unit cell lengths	62.415, 73.265, 120.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.610 - 1.390
R-factor	0.205
Rwork	0.202
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.854
Data reduction software	XDS (VERSION Jan 10, 2022 BUILT=20220820)
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP (11.7.02; 29.05.2019)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	120.570	1.410
High resolution limit [Å]	1.390	1.390
Rmerge	0.053	2.677
Rmeas	0.057	2.984
Rpim	0.022	1.266
Number of reflections	110929	3700
<I/σ(I)>	13.8	0.5
Completeness [%]	98.3	67.6
Redundancy	13	4.7
CC(1/2)	1.000	0.214

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	291	TrisHCl pH8.5 0.1M, NaCl 0.2M, PEG3350 28% (w/v)