4ZQX

A revised partiality model and post-refinement algorithm for X-ray free-electron laser data

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	2013-03-18
Detector	CS-PAD CXI-1
Wavelength(s)	1.3
Spacegroup name	I 2 3
Unit cell lengths	106.100, 106.100, 106.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.008 - 1.460
R-factor	0.1101
Rwork	0.108
R-free	0.15300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4s1l
RMSD bond length	0.008
RMSD bond angle	1.276
Data reduction software	cctbx.xfel
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	25.100
High resolution limit [Å]	1.460
Number of reflections	34369
<I/σ(I)>	12
Completeness [%]	99.5
Redundancy	45.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	IN CELL		300	Form naturally within cells