8DPO

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	71.873, 122.561, 78.214
Unit cell angles	90.00, 117.14, 90.00

Refinement procedure

Resolution	45.990 - 2.600
R-factor	0.1952
Rwork	0.192
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1koq
RMSD bond length	0.009
RMSD bond angle	1.495
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	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.119	0.060	0.344
Rmeas	0.132	0.066	0.401
Rpim	0.056	0.027	0.201
Total number of observations	182689
Number of reflections	36275	3713	3257
<I/σ(I)>	3.8
Completeness [%]	98.0	98.8	88.5
Redundancy	5	5.5	3.4
CC(1/2)		0.996	0.849

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