6P3K

Crystal structure of LigU(C100S)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.1271
Spacegroup name	C 1 2 1
Unit cell lengths	97.417, 142.334, 60.350
Unit cell angles	90.00, 111.72, 90.00

Refinement procedure

Resolution	42.020 - 1.880
R-factor	0.1752
Rwork	0.173
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g7k
RMSD bond length	0.014
RMSD bond angle	1.249
Data reduction software	HKL-2000 (2.3.10)
Data scaling software	HKL-2000 (2.3.10)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.910
High resolution limit [Å]	1.880	5.100	1.880
Rmerge	0.046	0.029	0.242
Rmeas	0.055	0.035	0.315
Rpim	0.030	0.019	0.200
Number of reflections	53939	2928	1447
<I/σ(I)>	22.1		2.1
Completeness [%]	87.3	93.2	47.1
Redundancy	2.9	3.3	1.8
CC(1/2)		0.998	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Well - 200 mM magnesium chloride hexahydrate, 100 mM HEPES/KOH, pH 7.5, 25% (w/v) PEG 3350 Drop - 2 uL enzyme, 2 uL well where the enzyme concentration was 10 mg/mL in 20 mM phosphate buffer pH 7.9