9K03

Crystal structure of Pyrococcus abyssi AIR synthetase H239A mutant bound to AMPPNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 07A
Synchrotron site	NSRRC
Beamline	TPS 07A
Temperature [K]	80
Detector technology	PIXEL
Collection date	2025-04-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	103.375, 113.038, 70.550
Unit cell angles	90.00, 106.39, 90.00

Refinement procedure

Resolution	28.260 - 2.250
R-factor	0.1658
Rwork	0.164
R-free	0.20540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9k00
RMSD bond length	0.006
RMSD bond angle	0.742
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	2.310
High resolution limit [Å]	2.250	2.250
Rmerge	0.134	0.666
Number of reflections	36341	2758
<I/σ(I)>	8.99	2.48
Completeness [%]	99.0	98.4
Redundancy	4.8	4.9
CC(1/2)	0.994	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	potassium chloride, pentaerythritol ethoxylate, glycine