30FP

Crystal structure of carbonic anhydrase XIII with methyl 4-phenylsulfanyl-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	54.988, 58.480, 161.399
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.980 - 2.250
R-factor	0.18117
Rwork	0.175
R-free	0.23488
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.660
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]	80.700	2.370
High resolution limit [Å]	2.250	2.250
Rmerge	0.139	0.414
Rmeas	0.150	0.445
Rpim	0.044	0.128
Total number of observations	288581	43537
Number of reflections	25479	3638
<I/σ(I)>	12.3	6.4
Completeness [%]	99.9
Redundancy	11.3	12
CC(1/2)	0.993	0.942

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%