8DRB

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

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	70.705, 121.890, 78.516
Unit cell angles	90.00, 116.59, 90.00

Refinement procedure

Resolution	46.030 - 2.590
R-factor	0.1936
Rwork	0.191
R-free	0.25330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kop
RMSD bond length	0.011
RMSD bond angle	1.544
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	2.680
High resolution limit [Å]	2.590	5.580	2.590
Rmerge	0.164	0.141	0.330
Rmeas	0.181	0.156	0.388
Rpim	0.076	0.063	0.198
Total number of observations	176488
Number of reflections	34669	3713	2738
<I/σ(I)>	4.9
Completeness [%]	94.1	99.1	74.6
Redundancy	5.1	6	2.9
CC(1/2)		0.975	0.864

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