7SV8

Carbonic Anhydrase IX-mimic Complexed with 3-((2-((Furan-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	.9775
Spacegroup name	P 1 21 1
Unit cell lengths	41.816, 41.575, 72.117
Unit cell angles	90.00, 103.76, 90.00

Refinement procedure

Resolution	35.024 - 1.388
R-factor	0.1551
Rwork	0.154
R-free	0.17700
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]	35.750	35.750	1.410
High resolution limit [Å]	1.388	7.600	1.388
Rmerge	0.029	0.015	0.277
Rmeas	0.035	0.018	0.353
Rpim	0.019	0.009	0.214
Total number of observations		1071	3530
Number of reflections	46399	322	1499
<I/σ(I)>	20.3	52.1	2.7
Completeness [%]	95.2	97.3	62.6
Redundancy	3.3	3.3	2.4
CC(1/2)	0.999	0.999	0.870

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