6AI4

Structure of Transferase mutant-C21S,C199S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.1
Spacegroup name	P 21 2 21
Unit cell lengths	67.820, 95.520, 120.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.420 - 2.100
R-factor	0.26239
Rwork	0.261
R-free	0.29806
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5h60
RMSD bond length	0.008
RMSD bond angle	1.219
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.800	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.111	0.941
Number of reflections	45767	2651
<I/σ(I)>	15.5
Completeness [%]	99.7
Redundancy	13.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		290	0.8M LiCl2, 0.1M Tris-HCl (pH8.5), 8%(w/v) PEG3350