9HWN

Human carbonic anhydrase I in complex with methyl 3-((2-hydroxy-5-sulfamoylphenyl)amino)propanoate

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	62.566, 71.122, 120.397
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.240 - 1.600
R-factor	0.21514
Rwork	0.212
R-free	0.24023
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.848
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.120	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.044	0.394
Rmeas	0.046	0.410
Rpim	0.013	0.112
Total number of observations	942798	45554
Number of reflections	71521	3490
<I/σ(I)>	33.6	7.1
Completeness [%]	99.9
Redundancy	13.2	13.1
CC(1/2)	0.999	0.979

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M Tris-HCl (pH 8.5), 0.2 M sodium chloride and 24% PEG4000