8DYQ

Crystal structure of Neisseria gonorrhoeae carbonic anhydrase with Acetazolamide

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	2020-07-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	71.969, 122.592, 78.354
Unit cell angles	90.00, 117.21, 90.00

Refinement procedure

Resolution	46.020 - 2.150
R-factor	0.2616
Rwork	0.259
R-free	0.31410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kop
RMSD bond length	0.008
RMSD bond angle	1.572
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP (11.9.02; 28.02.2022)
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.000	2.230
High resolution limit [Å]	2.150	4.630	2.150
Rmerge	0.139	0.080	0.382
Rmeas	0.152	0.087	0.437
Rpim	0.060	0.034	0.208
Total number of observations	350505
Number of reflections	60187	6672	4258
<I/σ(I)>	4.1
Completeness [%]	91.7	100	65.1
Redundancy	5.8	6.6	3.5
CC(1/2)		0.991	0.761

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