9K06

Crystal structure of Pyrococcus abyssi AIR synthetase with residues 51-54 replaced by Neisseria gonorrhoeae residues 49-56

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	80
Detector technology	PIXEL
Collection date	2024-09-30
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	104.905, 112.790, 70.906
Unit cell angles	90.00, 107.07, 90.00

Refinement procedure

Resolution	28.610 - 1.700
R-factor	0.1692
Rwork	0.168
R-free	0.19580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9k00
RMSD bond length	0.007
RMSD bond angle	0.926
Data reduction software	XDS (v20200131)
Data scaling software	XDS (v20200131)
Phasing software	PHENIX (1.21.2_5419)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.720
High resolution limit [Å]	1.700	1.700
Rmerge	0.056	0.455
Number of reflections	86257	4466
<I/σ(I)>	12.44	2.49
Completeness [%]	99.4	95.5
Redundancy	3.5	3.4
CC(1/2)	0.997	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	lithium sulfate, 2-propanol, sodium citrate