8YNQ

ATP-grasp peptide ligase from Streptomyces

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-22
Detector	STFC Large Pixel Detector
Wavelength(s)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	95.856, 97.518, 101.514
Unit cell angles	90.00, 90.09, 90.00

Refinement procedure

Resolution	47.930 - 2.450
R-factor	0.2378
Rwork	0.234
R-free	0.31880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.009
RMSD bond angle	1.138
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.450	6.650	2.450
Rmerge	0.154	0.091	0.495
Rmeas	0.184	0.109	0.600
Rpim	0.100	0.060	0.336
Total number of observations	219848
Number of reflections	68197	3524	3316
<I/σ(I)>	6.4
Completeness [%]	99.6	99.4	97.8
Redundancy	3.2	3.2	2.7
CC(1/2)	0.941	0.970	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	MgCl2.6H2O, Tris, PEG smear High, Glycerol