6WQ7

Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(4-fluorobenzyl)-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	2019-03-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.977
Spacegroup name	P 1 21 1
Unit cell lengths	42.134, 41.302, 72.102
Unit cell angles	90.00, 104.33, 90.00

Refinement procedure

Resolution	25.280 - 1.304
R-factor	0.1608
Rwork	0.160
R-free	0.18130
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]	31.970	31.970	1.330
High resolution limit [Å]	1.300	7.140	1.300
Rmerge	0.039	0.024	0.437
Rmeas	0.047	0.028	0.583
Rpim	0.026	0.015	0.381
Total number of observations	177367	1218	3616
Number of reflections	57221	384	2177
<I/σ(I)>	15.6	41.1	1.7
Completeness [%]	97.5	98.3	75.9
Redundancy	3.1	3.2	1.7
CC(1/2)	0.999	0.998	0.674

Crystallization Conditions

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