5HDD

Femtosecond Structural Dynamics Drives the Trans/Cis Isomerization in Photoactive Yellow Protein: 800 fs to 1200 fs Structure

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]	295
Detector technology	PIXEL
Collection date	2015-03-21
Detector	CS-PAD CXI-1
Wavelength(s)	1.31
Spacegroup name	P 63
Unit cell lengths	66.900, 66.900, 40.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.310 - 1.600
R-factor	0.21024
Rwork	0.208
R-free	0.26480
RMSD bond length	0.021
RMSD bond angle	2.344
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall
Low resolution limit [Å]	19.310
High resolution limit [Å]	1.600
Number of reflections	13046
<I/σ(I)>	10
Completeness [%]	98.8
Redundancy	470

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION		295	Combine and vortex 4.45M sodium malonate with 100 uL protein (135 mg/ml initial concentration) for a final sodium malonate concentration of 3.2M. Let stand at room temperature for 1 hour. Spin at 10,000g for 2 hours in small spin concentrators. Vortex and let stand at room temperature for 4 hours. Harvest crystals and rebuffer with 3.0M sodium malonate.