6RZX

Carbonic Anhydrase CAIX mimic in complex with inhibitor FBSA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-01-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	41.905, 41.110, 72.197
Unit cell angles	90.00, 103.83, 90.00

Refinement procedure

Resolution	35.050 - 1.000
R-factor	0.1283
Rwork	0.128
R-free	0.15040
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ogp
RMSD bond length	0.013
RMSD bond angle	1.649
Data reduction software	XDS
Data scaling software	XDS
Phasing software	FFT
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.050	35.050	1.060
High resolution limit [Å]	1.000	2.990	1.000
Rmerge	0.048	0.027	1.023
Rmeas	0.056	0.031	1.213
Total number of observations	424526
Number of reflections	113106	4851	12446
<I/σ(I)>	12.06	42.91	0.98
Completeness [%]	87.5	97.1	60
Redundancy	3.753	3.756	3.297
CC(1/2)	0.999	0.999	0.463

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