6XVH

carbonic anhydrase with bound arylsulfonamide- boronic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	298
Detector technology	PIXEL
Collection date	2019-08-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	42.310, 41.360, 72.120
Unit cell angles	90.00, 104.22, 90.00

Refinement procedure

Resolution	29.123 - 1.800
R-factor	0.1958
Rwork	0.193
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bn1
RMSD bond length	0.006
RMSD bond angle	0.857
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.123	29.123	1.800
High resolution limit [Å]	1.750	7.840	1.750
Rmerge	0.055	0.027	0.711
Rmeas	0.065	0.031	0.960
Total number of observations	132782
Number of reflections	41104	520	1049
<I/σ(I)>	11.89	36.84	1.39
Completeness [%]	86.4	98.7	29.4
Redundancy	3.23	3.592	1.934
CC(1/2)	0.998	0.999	0.441

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	Tris, Ammonium sulfate