6OUK

Carbonic Anhydrase II complexed with benzene sulfonamide MB10-580B

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	2018-03-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9775
Spacegroup name	P 1 21 1
Unit cell lengths	42.376, 41.208, 71.905
Unit cell angles	90.00, 104.30, 90.00

Refinement procedure

Resolution	25.314 - 1.498
R-factor	0.1686
Rwork	0.168
R-free	0.18570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.036
RMSD bond angle	1.290
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.10pre_2097)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.314	1.552
High resolution limit [Å]	1.498	1.498
Rmerge	0.040	0.770
Number of reflections	38585	3784
<I/σ(I)>	17.4
Completeness [%]	99.0
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	1.6M sodium citrate, 50mM Tris HCl, pH 7.8