8DPC

Crystal structure of carbonic anhydrase from Neisseria gonorrhoeae

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	71.158, 122.760, 78.670
Unit cell angles	90.00, 116.87, 90.00

Refinement procedure

Resolution	44.120 - 2.410
R-factor	0.1927
Rwork	0.190
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1koq
RMSD bond length	0.016
RMSD bond angle	1.428
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	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.158	0.071	0.550
Rmeas	0.173	0.077	0.613
Rpim	0.068	0.030	0.265
Total number of observations	285624
Number of reflections	46572	4756	4532
<I/σ(I)>	5.1
Completeness [%]	99.7	100	97.7
Redundancy	6.1	6.5	4.6
CC(1/2)		0.995	0.848

Crystallization Conditions

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