5SZ4

Carbonic anhydrase IX-mimic in complex with 4-(phenyl)-benzenesulfonamide

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	2016-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	41.930, 41.294, 72.504
Unit cell angles	90.00, 103.61, 90.00

Refinement procedure

Resolution	19.962 - 1.600
R-factor	0.1848
Rwork	0.183
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.008
RMSD bond angle	1.212
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.10pre_2097)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.962	20.000	1.720
High resolution limit [Å]	1.600	4.570	1.690
Rmerge	0.112	0.071	0.618
Number of reflections	27269
<I/σ(I)>	3.5
Completeness [%]	98.8	100	99.5
Redundancy	6.6	7	6
CC(1/2)		0.996	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	1.6M Sodium Citrate, 50mM Tris pH 7.8