6APK

Trans-acting transferase from Disorazole synthase solved by serial femtosecond XFEL crystallography

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]	298
Detector technology	CCD
Collection date	2016-12-08
Detector	RAYONIX MX170-HS
Wavelength(s)	1.3013
Spacegroup name	P 21 21 21
Unit cell lengths	44.214, 54.642, 124.152
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.499 - 2.500
R-factor	0.2298
Rwork	0.225
R-free	0.26940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rgi
RMSD bond length	0.003
RMSD bond angle	0.636
Data reduction software	cctbx.xfel
Data scaling software	cctbx.prime
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.500	2.540
High resolution limit [Å]	2.500	2.500
Number of reflections	10781
<I/σ(I)>	4.1	1.9
Completeness [%]	98.8	89.9
Redundancy	14.2	4.7
CC(1/2)	0.920	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	1.6M Ammonium Sulphate, 100mM sodium citrate (pH 4.5)