4TNL

1.8 A resolution room temperature structure of Thermolysin recorded using an XFEL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE CXI
Synchrotron site	SLAC LCLS
Beamline	CXI
Temperature [K]	298
Detector technology	PIXEL
Collection date	2013-03-03
Detector	CS-PAD detector
Wavelength(s)	1.27
Spacegroup name	P 61 2 2
Unit cell lengths	93.041, 93.041, 130.410
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.270 - 1.800
R-factor	0.212950766366
Rwork	0.212
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2tli
RMSD bond length	0.005
RMSD bond angle	0.924
Data reduction software	cctbx.xfel
Refinement software	PHENIX (dev_1647+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.270	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	31458
<I/σ(I)>	71.7
Completeness [%]	100.0	100
Redundancy	1468	14.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		298	300 ul of the protein stock was mixed in a 1:1 ratio with 40% PEG 2000, 100 mM MES pH 6.5, 5 mM CaCl2. Crystallization occurred within minutes.