7SUW

Carbonic Anhydrase IX-mimic with 2-((3-Aminopropyl)(phenethyl)amino)-N-(furan-2-ylmethyl)-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	2018-06-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	.9775
Spacegroup name	P 1 21 1
Unit cell lengths	42.127, 41.737, 71.906
Unit cell angles	90.00, 103.86, 90.00

Refinement procedure

Resolution	22.698 - 1.456
R-factor	0.1628
Rwork	0.161
R-free	0.19040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zao
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.910	34.910	1.480
High resolution limit [Å]	1.450	7.840	1.460
Rmerge	0.035	0.017	0.478
Rmeas	0.042	0.020	0.566
Rpim	0.022	0.010	0.300
Total number of observations		916	6470
Number of reflections	40634	293	1934
<I/σ(I)>	20.8	63.5	2.6
Completeness [%]	95.4	96.2	89.4
Redundancy	3.4	3.1	3.3
CC(1/2)	0.999	0.999	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	1.6 M sodium citrate, 50 mM Tris base