6I0J

Crystal structure of human carbonic anhydrase I in complex with the 4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl sulfamate 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	62.450, 71.255, 120.999
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.600 - 1.350
R-factor	0.1986
Rwork	0.197
R-free	0.23250
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1jv0
RMSD bond length	0.011
RMSD bond angle	1.454
Data reduction software	XDS (VERSION Jun 1, 2017 BUILT=20170923)
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]	28.600	28.600	1.430
High resolution limit [Å]	1.350	4.000	1.350
Rmerge	0.048	0.026	2.849
Rmeas	0.057	0.031	3.361
Number of reflections	118885	4834	18527
<I/σ(I)>	10.86	41.11	0.35
Completeness [%]	99.0	98.3	96.6
Redundancy	3.57	3.598	3.452
CC(1/2)	0.999	0.999	0.123

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