7SV1

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

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	2018-05-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	.9775
Spacegroup name	P 1 21 1
Unit cell lengths	41.927, 41.430, 71.985
Unit cell angles	90.00, 103.79, 90.00

Refinement procedure

Resolution	24.477 - 1.559
R-factor	0.172
Rwork	0.171
R-free	0.19830
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]	32.020	32.020	1.590
High resolution limit [Å]	1.559	8.540	1.559
Rmerge	0.046	0.019	0.513
Rmeas	0.055	0.023	0.612
Rpim	0.029	0.012	0.331
Total number of observations		724	4949
Number of reflections	33517	224	1560
<I/σ(I)>	15.4	43.6	2.2
Completeness [%]	97.3	96.8	92.3
Redundancy	3.4	3.2	3.2
CC(1/2)	0.999	0.999	0.773

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