8CWB

Laser Off Temperature-Jump XFEL structure of Lysozyme Bound to N,N'-diacetylchitobiose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL3
Synchrotron site	SACLA
Beamline	BL3
Temperature [K]	291
Detector technology	CCD
Collection date	2018-07-24
Detector	MPCCD
Wavelength(s)	1.2471
Spacegroup name	P 43 21 2
Unit cell lengths	77.061, 77.061, 37.223
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.740 - 1.510
R-factor	0.1374
Rwork	0.136
R-free	0.16790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iee
RMSD bond length	0.018
RMSD bond angle	1.240
Data reduction software	cctbx.xfel
Data scaling software	cxi.merge
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.740	1.540
High resolution limit [Å]	1.510	1.510
Number of reflections	10094940	25562
<I/σ(I)>	18.535
Completeness [%]	100.0
Redundancy	556.53
CC(1/2)	0.999	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	3	291	Lysozyme-inhibitor complex [20 mg/ml lysozyme plus 10 mg/ml N,N'-diacetylchitobiose dissolved in 0.1 M sodium acetate at pH 3.0] mixed with precipitant [28% (w/v) NaCl, 8% (w/v) PEG6000 and 0.1 M sodium acetate at pH 3.0] in a 1:1 ratio