4CAS

Serial femtosecond crystallography structure of a photosynthetic reaction center

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	2011-02-19
Detector	CS-PAD CXI-1
Wavelength(s)	1.32
Spacegroup name	P 21 21 21
Unit cell lengths	57.900, 84.800, 384.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.640 - 3.500
R-factor	0.29639
Rwork	0.295
R-free	0.32903
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wjn
RMSD bond length	0.022
RMSD bond angle	1.974
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.590
High resolution limit [Å]	1.480	3.500
Number of reflections	23496
<I/σ(I)>	3.5	2
Completeness [%]	99.1	99.6
Redundancy	27	26.6
CC(1/2)	0.540	0.320

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.1		BATCH CRYSTALLIZATIONS WERE SET UP IN SEPTUM-SEALED GLASS VIALS CONTAINING 100 UL PROTEIN (30-35 MG/ML), 100 UL LIPIDIC SPONGE PHASE (12 % MONOOLEIN, 17.5 % JEFFAMINE M 600, 1.0 M HEPES PH 8.0, 0.7 M (NH4)2SO4, 2.5 % 1,2,3- HEPTANETRIOL) AND 100 UL 1.0-1.2 M TRI-SODIUM CITRATE