6SDI

Human Carbonic Anhydrase II in complex with an inhibitor soaked at a concentration of 0.01 mM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	42.262, 41.639, 72.267
Unit cell angles	90.00, 104.09, 90.00

Refinement procedure

Resolution	32.140 - 1.030
R-factor	0.1256
Rwork	0.125
R-free	0.14080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.006
RMSD bond angle	1.032
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]	41.639	1.090
High resolution limit [Å]	1.029	1.030
Number of reflections	114294	15542
<I/σ(I)>	10.74	2.98
Completeness [%]	94.6	80
Redundancy	3.47	2.44
CC(1/2)	0.992	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	Ammonium sulfate 2.7 M, TRIS 0.1 M, saturated with para-Chloromercuribenzoic acid