8PYY

Amide bond synthetase from Streptomyces hindustanus in open conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	120
Detector technology	PIXEL
Collection date	2022-11-20
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.95374
Spacegroup name	P 63 2 2
Unit cell lengths	161.530, 161.530, 162.380
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	57.320 - 2.900
R-factor	0.17657
Rwork	0.175
R-free	0.21379
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.598
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]	57.320	3.080
High resolution limit [Å]	2.900	2.900
Rmerge	0.340	1.930
Rpim	0.050	0.030
Number of reflections	28308	4468
<I/σ(I)>	11.3	1.5
Completeness [%]	100.0
Redundancy	40.1
CC(1/2)	1.000	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	1.8 M Li2SO4; 0.1M bis-tris propane pH 6.5