6I0L

Crystal structure of human carbonic anhydrase I in complex with the 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea 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	2017-07-13
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	P 21 21 21
Unit cell lengths	62.461, 70.453, 121.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.600 - 1.400
R-factor	0.2056
Rwork	0.204
R-free	0.23690
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1jv0
RMSD bond length	0.012
RMSD bond angle	1.449
Data reduction software	XDS (Jun 1, 2017 BUILT=20170923)
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.600	28.600	1.480
High resolution limit [Å]	1.400	4.150	1.400
Rmerge	0.044	0.023	1.893
Rmeas	0.051	0.027	2.241
Number of reflections	105401	4318	16390
<I/σ(I)>	11.88	45.56	0.58
Completeness [%]	98.6	98.5	96.1
Redundancy	3.46	3.439	3.389
CC(1/2)	0.999	0.999	0.302

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	296	28% PEG 4000, 0,2 M Sodium acetate, Tris 100 mM