30FN

Crystal structure of carbonic anhydrase XIII with methyl methyl 4-cyclohexylsulfanyl-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	54.943, 57.718, 159.459
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.950 - 1.380
R-factor	0.1251
Rwork	0.122
R-free	0.15495
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.976
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	159.460	1.450
High resolution limit [Å]	1.380	1.380
Rmerge	0.066	0.312
Rmeas	0.072	0.339
Rpim	0.020	0.095
Total number of observations	1378160	189927
Number of reflections	105144	15161
<I/σ(I)>	19.7	7.3
Completeness [%]	100.0
Redundancy	13.1	12.5
CC(1/2)	0.999	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M Sodium Citrate pH 5.5; 0.1 M Sodium Acetate pH 4.5; PEG4000 26%