30FA

Crystal structure of carbonic anhydrase XII 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	2022-05-02
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.976300
Spacegroup name	P 1 21 1
Unit cell lengths	77.215, 74.066, 91.652
Unit cell angles	90.00, 108.68, 90.00

Refinement procedure

Resolution	86.820 - 1.130
R-factor	0.15978
Rwork	0.157
R-free	0.18631
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	2.059
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]	86.820	1.190
High resolution limit [Å]	1.130	1.130
Rmerge	0.089	0.294
Rmeas	0.117	0.370
Rpim	0.045	0.167
Total number of observations	2267105	195290
Number of reflections	354567	43345
<I/σ(I)>	12	3.5
Completeness [%]	97.3
Redundancy	6.4	4.5
CC(1/2)	0.989	0.943

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%