6B59

Carbonic anhydrase II in complex with nitrogenous base-bearing benezenesulfonamide

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	2017-06-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	42.646, 41.667, 72.633
Unit cell angles	90.00, 104.18, 90.00

Refinement procedure

Resolution	40.216 - 1.638
R-factor	0.1418
Rwork	0.140
R-free	0.17070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.009
RMSD bond angle	1.109
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.216	50.000	1.680
High resolution limit [Å]	1.638	4.480	1.650
Rmerge	0.052	0.030	0.572
Rmeas	0.060	0.034	0.670
Rpim	0.029	0.016	0.340
Number of reflections	37853	1594	1350
<I/σ(I)>	20.6
Completeness [%]	86.8	99.7	92
Redundancy	3.7	4.5	3.4
CC(1/2)		0.998	0.716

Crystallization Conditions

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