6B5A

Carbonic anhydrase IX-mimic in complex with nitrogenous base-bearing benezenesulfonamide

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	2017-06-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	42.015, 41.246, 71.766
Unit cell angles	90.00, 103.68, 90.00

Refinement procedure

Resolution	29.014 - 1.622
R-factor	0.1573
Rwork	0.155
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.010
RMSD bond angle	1.118
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.014	50.000	1.650
High resolution limit [Å]	1.620	4.400	1.620
Rmerge	0.047	0.024	0.591
Rmeas	0.058	0.029	0.754
Rpim	0.033	0.016	0.462
Number of reflections	31540	1571	1318
<I/σ(I)>	17.6
Completeness [%]	85.1	98.2	87.6
Redundancy	2.6	3	2.2
CC(1/2)		0.997	0.559

Crystallization Conditions

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