5O2I

An efficient setup for fixed-target, time-resolved serial crystallography with optical excitation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	293
Detector technology	PIXEL
Collection date	2016-06-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97626
Spacegroup name	P 1 21 1
Unit cell lengths	42.423, 80.704, 85.760
Unit cell angles	90.00, 102.90, 90.00

Refinement procedure

Resolution	83.595 - 2.000
R-factor	0.2113
Rwork	0.210
R-free	0.24180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r3u
RMSD bond length	0.003
RMSD bond angle	0.611
Data reduction software	cctbx.xfel
Data scaling software	cctbx.prime
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.620	2.030
High resolution limit [Å]	2.000	2.000
Number of reflections	35399
<I/σ(I)>	1.39
Completeness [%]	99.5
Redundancy	77.15

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.5	293	18-20 % (w/v) PEG3350, 200 mM CaCl2, 100 mM Tris-HCl pH 8.5