5SZ0

Carbonic anhydrase II 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	2016-05-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	42.406, 41.377, 72.042
Unit cell angles	90.00, 104.36, 90.00

Refinement procedure

Resolution	19.978 - 1.630
R-factor	0.1664
Rwork	0.165
R-free	0.19240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.006
RMSD bond angle	0.888
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.10pre_2097)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.660
High resolution limit [Å]	1.630	4.410	1.630
Rmerge	0.069	0.052	0.434
Number of reflections	48127
<I/σ(I)>	10.9
Completeness [%]	95.9	99.2	79.1
Redundancy	4.8	4.8	2.9
CC(1/2)		0.982	0.842

Crystallization Conditions

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