6S03

Carbonic Anhydrase CAIX mimic in complex with inhibitor I39LT379

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-04
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.5419
Spacegroup name	P 1 21 1
Unit cell lengths	42.060, 41.520, 72.190
Unit cell angles	90.00, 103.80, 90.00

Refinement procedure

Resolution	32.120 - 1.380
R-factor	0.1718
Rwork	0.171
R-free	0.19580
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ogp
RMSD bond length	0.011
RMSD bond angle	1.588
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	FFT
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.120	32.120	1.420
High resolution limit [Å]	1.380	6.170	1.380
Rmerge	0.045	0.028	0.514
Rmeas	0.052	0.031	0.706
Total number of observations	156948
Number of reflections	47622	593	2644
<I/σ(I)>	14.18	46.72	1.21
Completeness [%]	95.2	97.9	71.8
Redundancy	3.296	5.239	1.565
CC(1/2)	0.999	0.999	0.586

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	1.6 M sodium citrate, 50 mM Tris-H2SO4