9FPV

Crystal structure of carbonic anhydrase XIII with methyl 4-benzylsulfanyl-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	2017-12-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976200
Spacegroup name	P 21 21 21
Unit cell lengths	55.054, 57.958, 160.174
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.090 - 1.700
R-factor	0.1611
Rwork	0.158
R-free	0.19420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.897
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]	160.174	160.174	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.060	0.323
Rmeas	0.095	0.065	0.347
Rpim	0.026	0.019	0.095
Total number of observations	755947	24187	107978
Number of reflections	57402	2021	8246
<I/σ(I)>	16.8	28.3	7.4
Completeness [%]	100.0	100	100
Redundancy	13.2	12	13.1

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