6FAF

Crystal structure of human carbonic anhydrase I in complex with the 3-(2,5-dimethylphenyl)-1-(2-hydroxy-5-sulfamoylphenyl)urea inhibitor

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	2016-12-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.973
Spacegroup name	P 21 21 21
Unit cell lengths	62.803, 71.086, 120.554
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.230 - 1.990
R-factor	0.2057
Rwork	0.203
R-free	0.25710
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1jv0
RMSD bond length	0.009
RMSD bond angle	1.294
Data reduction software	XDS (VERSION Jun 1, 2017)
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (version 5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.230	61.230	2.110
High resolution limit [Å]	1.990	5.860	1.990
Rmerge	0.053	0.022	0.384
Rmeas	0.061	0.026	0.440
Number of reflections	34911	1543	5104
<I/σ(I)>	13.65	41.01	2.59
Completeness [%]	92.9	95	85.7
Redundancy	3.924	3.879	3.669
CC(1/2)	0.999	0.999	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	296	28% PEG4000, 0.2 M Sodium acetate, Tris 100 mM