6SDH

Human Carbonic Anhydrase II in complex with an inhibitor soaked at a concentration of 5 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	42.298, 41.739, 72.337
Unit cell angles	90.00, 104.11, 90.00

Refinement procedure

Resolution	39.900 - 1.040
R-factor	0.1319
Rwork	0.131
R-free	0.14750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.006
RMSD bond angle	1.020
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]	41.739	1.100
High resolution limit [Å]	1.039	1.040
Number of reflections	112924	15400
<I/σ(I)>	10.56	4.26
Completeness [%]	95.9	81.1
Redundancy	3.5	2.89
CC(1/2)	0.989	0.967

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