6ZID

Ultrafast Structural Response to Charge Redistribution Within a Photosynthetic Reaction Centre - 5 ps (b) 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]	293
Detector technology	PIXEL
Collection date	2016-06-13
Detector	CS-PAD CXI-1
Wavelength(s)	1.3
Spacegroup name	P 43 21 2
Unit cell lengths	226.500, 226.500, 113.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.310 - 2.800
R-factor	0.1606
Rwork	0.159
R-free	0.18320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2i5n
RMSD bond length	0.008
RMSD bond angle	2.089
Data reduction software	CrystFEL (0.6.3)
Data scaling software	CrystFEL (0.6.3)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.800	2.830
High resolution limit [Å]	2.800	2.800
Number of reflections	75091	4961
<I/σ(I)>	16.42	2.33
Completeness [%]	100.0
Redundancy	5350
CC(1/2)	0.998	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	Macrocrystal growth: 10 mg/ml protein, 3.6 M ammonium sulphate, 6 % w/v heptane-1,2,3-triol, 20 mM KH203/K2H03 pH 6.8, 0.1 % LDAO 20 ul sitting drop, 10 protein : 10 precipitant Microcrystals: 8.5 mg/ml protein 18.5 ul sitting drop, 10 protein : 7.5 precipitant : 1 seed stock