5NJR

Mix-and-diffuse serial synchrotron crystallography: structure of N,N',N''-Triacetylchitotriose bound to Lysozyme with 50s time-delay, phased with 4ET8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	295
Detector technology	PIXEL
Collection date	2016-06-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918
Spacegroup name	P 43 21 2
Unit cell lengths	79.610, 79.610, 38.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.681 - 1.700
R-factor	0.1692
Rwork	0.166
R-free	0.19750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4et8
RMSD bond length	0.004
RMSD bond angle	0.669
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHENIX
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.681	1.761
High resolution limit [Å]	1.700	1.700
Number of reflections	14040	1352
<I/σ(I)>	16.65	1.06
Completeness [%]	100.0	100
Redundancy	4932	267
CC(1/2)	0.990	0.390

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	3.5	274	Crystals with sizes between 6 and 8 um in diameter were obtained by adding three parts of precipitant (1M NaCl, 40% ethylene glycol (v/v), 15% PEG4000 (w/v), 50 mM acetate buffer at pH 3.5, filtered through 450 nm filter) to one part of lysozyme (Sigma-Aldrich, 126 mg/ml dissolved in50 mM acetate buffer, pH 3.5, filtered through 100 nm filter) at 274K (ThermoStat C, Eppendorf, Germany). The resulting mixture was immediately subjected to rapid mixing and incubated for 30 minutes at 274K.