6OUI

Carbonic Anhydrase IX mimic complexed with benzene sulfonamide MB11-710A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9775
Spacegroup name	P 1 21 1
Unit cell lengths	42.334, 42.083, 71.906
Unit cell angles	90.00, 104.21, 90.00

Refinement procedure

Resolution	32.089 - 1.528
R-factor	0.1781
Rwork	0.177
R-free	0.20670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.028
RMSD bond angle	1.348
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.10pre_2097)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.090	1.583
High resolution limit [Å]	1.528	1.528
Rmerge	0.060	0.610
Number of reflections	37199	3612
<I/σ(I)>	12.81
Completeness [%]	99.0
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	1.6M sodium citrate, 50mM Tris HCl, pH 7.8