6GXE

Carbonic Anhydrase CAIX mimic in complex with inhibitor JS14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-22
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.5
Spacegroup name	P 1 21 1
Unit cell lengths	41.920, 41.220, 72.110
Unit cell angles	90.00, 103.89, 90.00

Refinement procedure

Resolution	39.550 - 1.300
R-factor	0.12547
Rwork	0.125
R-free	0.15433
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.624
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.550	39.550	1.330
High resolution limit [Å]	1.300	5.810	1.300
Rmerge	0.030	0.021	0.209
Rmeas	0.032	0.023	0.268
Total number of observations	260565
Number of reflections	51503	700	2250
<I/σ(I)>	27.83	72.67	3.85
Completeness [%]	87.2	98.6	51.7
Redundancy	5.059	7.837	2.533
CC(1/2)	1.000	1.000	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	Complex was prepared by adding 1-fold molar excess of inhibitor (dissolved in pure DMSO) to 25 mg/mL protein solution in water. 2 uL of complex solution were mixed with 1 uL of precipitant solution containing 1.6M sodium citrate, 50mM Tris H2SO4 pH 7.8