6WQ4

Carbonic Anhydrase II Complexed with 2-((2-Cyanoethyl)(phenethyl)amino)-N-phenethyl-N-(4-sulfamoylphenethyl)acetamide

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	2019-03-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.977
Spacegroup name	P 1 21 1
Unit cell lengths	42.365, 41.515, 72.262
Unit cell angles	90.00, 104.34, 90.00

Refinement procedure

Resolution	32.108 - 1.350
R-factor	0.1548
Rwork	0.154
R-free	0.17240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.890	34.890	1.330
High resolution limit [Å]	1.300	7.150	1.300
Rmerge	0.039	0.027	0.349
Rmeas	0.047	0.032	0.466
Rpim	0.025	0.017	0.305
Total number of observations	179193	1226	3717
Number of reflections	57535	389	2164
<I/σ(I)>	16	39.8	2.1
Completeness [%]	97.5	98.4	74.2
Redundancy	3.1	3.2	1.7
CC(1/2)	0.999	0.998	0.821

Crystallization Conditions

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