5HD3

Femtosecond Structural Dynamics Drives the Trans/Cis Isomerization in Photoactive Yellow Protein: Dark structure of photoactive yellow protein

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	2015-03-18
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	0.15492
Rwork	0.154
R-free	0.18119
RMSD bond length	0.021
RMSD bond angle	2.046
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	13060
<I/σ(I)>	10
Completeness [%]	98.4
Redundancy	992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	7	295	4.45M Sodium malonate (pH7) injected into concentrated protein for a final malonate concentration of 3.2M. Sit for 1 hour at room temperature. Spin in spin concentrator for 2 hours. Sit at room temperature for 4 hours. Crystals are harvested and resuspended in 3.0M malonate.