30FB

Crystal structure of carbonic anhydrase XII 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	2022-05-02
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.976300
Spacegroup name	P 1 21 1
Unit cell lengths	77.338, 74.222, 91.691
Unit cell angles	90.00, 108.71, 90.00

Refinement procedure

Resolution	73.250 - 1.230
R-factor	0.14807
Rwork	0.145
R-free	0.17984
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.014
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.840	1.300
High resolution limit [Å]	1.230	1.230
Rmerge	0.079	0.393
Rmeas	0.093	0.499
Rpim	0.036	0.226
Total number of observations	1773570	146400
Number of reflections	273829	32817
<I/σ(I)>	10.8	2.6
Completeness [%]	97.1
Redundancy	6.5	4.5
CC(1/2)	0.995	0.898

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Ammonium Citrate pH 7.0 0.1 M; Ammonium Sulfate 0.2 M; PEG4000 26%