6P3J

Crystal structure of LigU

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	P 21 21 21
Unit cell lengths	62.776, 67.364, 161.072
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.986 - 2.020
R-factor	0.1875
Rwork	0.186
R-free	0.21160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6p3k
RMSD bond length	0.003
RMSD bond angle	0.596
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	2.050
High resolution limit [Å]	2.020	5.480	2.020
Rmerge	0.057	0.036	0.597
Rmeas	0.062	0.039	0.717
Rpim	0.026	0.016	0.388
Number of reflections	45097	2499	1951
<I/σ(I)>	30.2		1.1
Completeness [%]	97.8	99	86.5
Redundancy	5.2	5.6	2.8
CC(1/2)		0.999	0.593

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Well solution - 200 mM calcium chloride dihydrate, 100 mM HEPES/KOH, pH 6.5, 35% pentaerythritol ethoxylate (15/4 EO/OH) Drop - 2 uL enzyme, 2 uL well solution where enzyme was at 22.3 mg/mL in 20 mM HEPES/KOH, pH 7.5