6SM7

Crystal structure of SLA Reductase YihU from E. Coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9772
Spacegroup name	P 21 21 21
Unit cell lengths	72.447, 113.784, 143.229
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.810 - 1.880
R-factor	0.1816
Rwork	0.180
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gf2
RMSD bond length	0.009
RMSD bond angle	1.470
Data reduction software	xia2
Data scaling software	Aimless (0.7.1)
Phasing software	BALBES
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.890	1.910
High resolution limit [Å]	1.880	1.880
Rmerge	0.064	0.848
Rmeas	0.068	0.906
Rpim	0.024	0.315
Total number of observations	781985
Number of reflections	96966	4763
<I/σ(I)>	17.7	2.5
Completeness [%]	100.0	100
Redundancy	8.1	8.1
CC(1/2)	0.998	0.623

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M sodium Malonate dibasic, Imidazole, Boric acid (MIB) buffer, 25% w/v PEG 1500