7DY5

Structure of the ternary complex of peptidoglycan recognition protein-short (PGRP-S) with hexanoic acid and tartaric acid at 2.30A resolution

Replaces:  6JTE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-18
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.97
Spacegroup name	I 2 2 2
Unit cell lengths	89.085, 101.355, 163.022
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.680 - 2.300
R-factor	0.191
Rwork	0.188
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6J3W
RMSD bond length	0.003
RMSD bond angle	0.652
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.680	2.390
High resolution limit [Å]	2.300	2.300
Rmerge	0.110	0.640
Rpim	0.050	0.320
Number of reflections	25883	1879
<I/σ(I)>	8.1	2.4
Completeness [%]	78.0	58
Redundancy	4.8	1.8
CC(1/2)	0.990	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	10% PEG 3350, 0.2M Sodium potassium tartrate, 20% Glycerol