7SUY

Carbonic Anhydrase IX-mimic 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	2018-06-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	.9775
Spacegroup name	P 1 21 1
Unit cell lengths	41.959, 41.524, 71.707
Unit cell angles	90.00, 103.80, 90.00

Refinement procedure

Resolution	24.464 - 1.405
R-factor	0.1664
Rwork	0.165
R-free	0.18730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zao
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]	32.000	32.000	1.430
High resolution limit [Å]	1.405	7.570	1.405
Rmerge	0.042	0.021	0.529
Rmeas	0.050	0.025	0.645
Rpim	0.027	0.013	0.363
Total number of observations		1032	6390
Number of reflections	46321	326	2222
<I/σ(I)>	18.8	56.7	2.2
Completeness [%]	98.8	97.1	94.2
Redundancy	3.3	3.2	2.9
CC(1/2)	0.999	0.999	0.704

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