6F3B

Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-[(4-methylphenyl)methyl]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	62.375, 71.229, 120.871
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.370 - 1.400
R-factor	0.21056
Rwork	0.209
R-free	0.24579
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1jv0
RMSD bond length	0.010
RMSD bond angle	1.373
Data reduction software	XDS (VERSION Nov 1)
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.370	61.370	1.480
High resolution limit [Å]	1.400	4.150	1.400
Rmerge	0.057	0.032	0.540
Rmeas	0.065	0.036	0.618
Number of reflections	105665	4244	16766
<I/σ(I)>	10.87	35.65	2.11
Completeness [%]	98.4	96.8	97.6
Redundancy	4.234	4.141	4.134
CC(1/2)	0.999	0.998	0.317

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