8PYX

Amide bond synthetase from Streptomyces hindustanus K492H mutant in complex with Adenosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	120
Detector technology	PIXEL
Collection date	2022-09-16
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.95881
Spacegroup name	P 1 21 1
Unit cell lengths	82.167, 96.159, 87.323
Unit cell angles	90.00, 117.74, 90.00

Refinement procedure

Resolution	29.350 - 2.020
R-factor	0.22632
Rwork	0.224
R-free	0.26231
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.398
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.350	2.060
High resolution limit [Å]	2.020	2.020
Rmerge	0.120	1.050
Rpim	0.060	0.550
Number of reflections	78528	3766
<I/σ(I)>	11.6	1.7
Completeness [%]	99.0
Redundancy	7
CC(1/2)	1.000	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2 M Li2SO4; 0.1 M HEPES pH 7.5; 25% PEG 3350