4YUP

Multiconformer fixed-target X-ray free electron (XFEL) model of CypA at 273 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE XPP
Synchrotron site	SLAC LCLS
Beamline	XPP
Temperature [K]	273
Detector technology	CCD
Collection date	2014-05-16
Detector	RAYONIX MX325HE
Wavelength(s)	1.31
Spacegroup name	P 21 21 21
Unit cell lengths	42.423, 51.817, 87.955
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.978 - 1.750
R-factor	0.2017
Rwork	0.200
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cpl
RMSD bond length	0.017
RMSD bond angle	1.437
Data reduction software	cctbx.xfel
Data scaling software	cctbx.prime
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.980	1.810
High resolution limit [Å]	1.750	1.750
Number of reflections	19942
<I/σ(I)>	26.03
Completeness [%]	99.0	96
Redundancy	23.88

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	Crystals were grown by mixing equal volumes of well solution (100 mM HEPES pH 7.5, 23% PEG 3350, 5 mM TCEP) and protein (60 mg/mL in 20 mM HEPES pH 7.5, 100 mM NaCl, 0.5 mM TCEP) in the hanging-drop format.