6GXB

Carbonic Anhydrase CAIX mimic in complex with inhibitor JS13

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)	1.54187
Spacegroup name	P 1 21 1
Unit cell lengths	41.820, 41.150, 72.010
Unit cell angles	90.00, 103.81, 90.00

Refinement procedure

Resolution	40.610 - 1.350
R-factor	0.11381
Rwork	0.113
R-free	0.15376
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3po6
RMSD bond length	0.011
RMSD bond angle	1.552
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]	40.610	40.610	1.390
High resolution limit [Å]	1.350	6.040	1.350
Rmerge	0.030	0.016	0.299
Rmeas	0.035	0.018	0.365
Number of reflections	41518	618	2062
<I/σ(I)>	28.17	83.82	3.36
Completeness [%]	79.1	97.3	53.8
Redundancy	3.704	4.642	2.859
CC(1/2)	1.000	1.000	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	protein 25 mg/mL, 1.6M sodium citrate, 50mM Tris H2SO4 pH 7.8