5SZ6

Carbonic anhydrase IX-mimic in complex with 4-(3-formylphenyl)-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	CCD
Collection date	2016-05-21
Detector	ADSC QUANTUM 270
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	42.020, 41.474, 72.229
Unit cell angles	90.00, 103.77, 90.00

Refinement procedure

Resolution	19.953 - 1.150
R-factor	0.144
Rwork	0.144
R-free	0.15880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.008
RMSD bond angle	1.318
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (dev_1839)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.953	1.180
High resolution limit [Å]	1.150	1.150
Rmerge	0.112	0.618
Number of reflections	84634
<I/σ(I)>	3.5
Completeness [%]	98.8	99.5
Redundancy	6.6	6
CC(1/2)		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