30EO

Crystal structure of carbonic anhydrase II with 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 P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-07
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.976200
Spacegroup name	P 1 21 1
Unit cell lengths	42.157, 41.091, 71.701
Unit cell angles	90.00, 104.35, 90.00

Refinement procedure

Resolution	40.840 - 1.590
R-factor	0.17183
Rwork	0.168
R-free	0.21409
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.893
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]	40.840	1.680
High resolution limit [Å]	1.590	1.590
Rmerge	0.060	0.401
Rmeas	0.071	0.469
Rpim	0.027	0.176
Total number of observations	219970	31313
Number of reflections	31958	4610
<I/σ(I)>	15.5	4.6
Completeness [%]	99.3
Redundancy	6.9	6.8
CC(1/2)	0.998	0.892

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M sodium BICINE, pH 9, 0.2 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE and 3.4M sodium malonate