6EVR

Crystal structure of human carbonic anhydrase I in complex with the 4-(4 acetyl-3-benzylpiperazine-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	62.119, 71.064, 122.122
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.880 - 1.500
R-factor	0.1862
Rwork	0.184
R-free	0.22270
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1jv0
RMSD bond length	0.023
RMSD bond angle	2.151
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.880	19.880	1.590
High resolution limit [Å]	1.500	4.450	1.500
Rmerge	0.049	0.031	0.654
Rmeas	0.055	0.035	0.746
Total number of observations	384284
Number of reflections	87056	3559	13700
<I/σ(I)>	13.93	40.59	2.04
Completeness [%]	99.4	98.1	98
Redundancy	4.414	4.326	4.423
CC(1/2)	0.999	0.999	0.813

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