8DR2

Crystal structure of Neisseria gonorrhoeae carbonic anhydrase with 2-cyclohexyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	80
Detector technology	PIXEL
Collection date	2020-12-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	72.673, 120.583, 80.423
Unit cell angles	90.00, 116.62, 90.00

Refinement procedure

Resolution	46.200 - 2.810
R-factor	0.1956
Rwork	0.192
R-free	0.26560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kop
RMSD bond length	0.008
RMSD bond angle	1.467
Data reduction software	DENZO (722)
Data scaling software	SCALEPACK
Phasing software	MOLREP (11.9.02)
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.000	2.920
High resolution limit [Å]	2.810	6.070	2.820
Rmerge	0.153	0.118	0.345
Rmeas	0.174	0.134	0.417
Rpim	0.079	0.061	0.230
Number of reflections	27473	2903	2305
<I/σ(I)>	4.1
Completeness [%]	91.5	95.1	77.2
Redundancy	4.3	4.9	2.5
CC(1/2)		0.974	0.771

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	298.15	0.2 M NH4H2PO4, 2.2 M (NH4)2SO4