8DQF

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

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	2021-06-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	71.910, 122.818, 78.530
Unit cell angles	90.00, 117.26, 90.00

Refinement procedure

Resolution	46.110 - 2.800
R-factor	0.19
Rwork	0.187
R-free	0.25530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kop
RMSD bond length	0.009
RMSD bond angle	1.558
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	2.880
High resolution limit [Å]	2.780	5.990	2.780
Rmerge	0.184	0.104	0.462
Rmeas	0.210	0.119	0.540
Rpim	0.099	0.058	0.273
Total number of observations	125611
Number of reflections	29522	3006	2889
<I/σ(I)>	4.2
Completeness [%]	99.7	99.7	98.6
Redundancy	4.3	4.4	3.6
CC(1/2)		0.977	0.776

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