6SBL

Human Carbonic Anhydrase II in complex with 4-hexylbenzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.339, 41.568, 72.026
Unit cell angles	90.00, 104.30, 90.00

Refinement procedure

Resolution	41.030 - 0.940
R-factor	0.1221
Rwork	0.121
R-free	0.13650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.009
RMSD bond angle	1.153
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.568	1.000
High resolution limit [Å]	0.940	0.940
Number of reflections	152258	22843
<I/σ(I)>	10.39	2.25
Completeness [%]	96.5	90.1
Redundancy	3.44	2.94
CC(1/2)	0.996	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	Sodium citrate 1.40 M, TRIS 0.1 M, saturated with para-Chloromercuribenzoic acid