6EX1

Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-15
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	P 21 21 21
Unit cell lengths	62.980, 71.467, 120.942
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.600
R-factor	0.21538
Rwork	0.214
R-free	0.24370
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1jv0
RMSD bond length	0.006
RMSD bond angle	1.166
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.690
High resolution limit [Å]	1.590	4.720	1.590
Rmerge	0.072	0.060	1.405
Rmeas	0.086	0.073	1.698
Total number of observations	229251
Number of reflections	72418	2974	11109
<I/σ(I)>	7.27	18.24	0.69
Completeness [%]	98.4	96.5	95
Redundancy	3.166	2.996	3.06
CC(1/2)	0.994	0.991	0.519

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