9FPW

Crystal structure of carbonic anhydrase XIII with methyl 4-(2-phenylethylsulfanyl)-3-sulfamoyl-benzoate

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976200
Spacegroup name	P 21 21 21
Unit cell lengths	55.466, 58.389, 160.687
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.210 - 1.900
R-factor	0.1928
Rwork	0.188
R-free	0.23290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.567
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	160.687	160.687	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.068	0.312
Rmeas	0.122	0.073	0.331
Rpim	0.034	0.021	0.091
Total number of observations	552165	17548	81128
Number of reflections	42102	1506	6051
<I/σ(I)>	13	18.8	7.6
Completeness [%]	100.0	100	100
Redundancy	13.1	11.7	13.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M sodium citrate pH5.5, 0.1M sodium acetate pH4.5 and 26% of PEG4000