6XZY

crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)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)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	62.513, 70.852, 121.562
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.210 - 1.660
R-factor	0.1871
Rwork	0.185
R-free	0.22090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xze
RMSD bond length	0.008
RMSD bond angle	0.958
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]	62.510	1.700
High resolution limit [Å]	1.660	1.660
Rmerge	0.144	1.945
Rpim	0.042	0.570
Number of reflections	64678	4718
<I/σ(I)>	8.6	1.2
Completeness [%]	100.0	100
Redundancy	13.2	13.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	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