6XZO

Crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((4-bromo-2-hydroxybenzyl)amino)ethyl)ureido) benzenesulfonamide

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	2019-07-04
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	62.072, 70.888, 121.506
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.280 - 1.440
R-factor	0.1839
Rwork	0.182
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xze
RMSD bond length	0.005
RMSD bond angle	0.883
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.220	1.480
High resolution limit [Å]	1.440	1.440
Rmerge	0.148	2.450
Rpim	0.043	0.735
Number of reflections	97700	7186
<I/σ(I)>	9.7	1.1
Completeness [%]	100.0	100
Redundancy	13.2	12.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	200 mM Na-acetate, 30% PEG 4000, 100 mM Tris-HCl pH 9. Inhibitor 150 mM NaCl, 10% DMSO, 50 mM Tris pH 7