8PPP

Amide bond synthetase from Streptomyces hindustanus K492H mutant in complex with AMP-CPP

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	82.700, 95.700, 87.200
Unit cell angles	90.00, 117.80, 90.00

Refinement procedure

Resolution	58.190 - 2.570
R-factor	0.21455
Rwork	0.211
R-free	0.27554
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.477
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]	58.190	2.680
High resolution limit [Å]	2.570	2.570
Rmerge	0.170	1.110
Rpim	0.100	0.670
Number of reflections	38357	4648
<I/σ(I)>	8.5	1.7
Completeness [%]	99.8
Redundancy	6.9
CC(1/2)	1.000	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2 M lithium sulfate; 0.1 M HEPES pH 7.5; 25% PEG (w/v) 3350; 4 deg C.