5C6I

Crystal Structure of Gadolinium derivative of HEWL solved using Free-Electron Laser radiation

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]	291
Detector technology	PIXEL
Collection date	2013-11-21
Detector	CS-PAD CXI-1
Wavelength(s)	1.463
Spacegroup name	P 43 21 2
Unit cell lengths	79.200, 79.200, 39.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.440 - 1.900
R-factor	0.2015
Rwork	0.199
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h87
RMSD bond length	0.007
RMSD bond angle	1.625
Data reduction software	CrystFEL
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall
Low resolution limit [Å]	56.000
High resolution limit [Å]	1.900
Number of reflections	10347
<I/σ(I)>	18.17
Completeness [%]	100.0
Redundancy	20

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	3	293	20 % NaCl, 6 % PEG 6000, 1 M Na acetate pH 3.0, stored in 8% NaCl, 0.1 M sodium acetate buffer, pH 4.0, soaked in storage solution + 100 mM gadoteridol, batch, temperature 293K