6P3H

Crystal structure of LigU(K66M) bound to substrate

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	2019-01-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.1271
Spacegroup name	P 21 21 2
Unit cell lengths	84.880, 134.000, 168.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.460 - 1.620
R-factor	0.1568
Rwork	0.157
R-free	0.18690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6p3k
RMSD bond length	0.017
RMSD bond angle	1.394
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.530	1.650
High resolution limit [Å]	1.620	1.620
Rmerge	0.091	0.597
Rmeas	0.101	0.659
Rpim	0.044	0.276
Total number of observations	1205841	57956
Number of reflections	236378	11189
<I/σ(I)>	8.8	2.6
Completeness [%]	97.5	94.2
Redundancy	5.1	5.2
CC(1/2)	0.997	0.446

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Well - 1000 mM Sodium citrate tribasic, 100 mM Sodium cacodylate/HCl, pH 6.5 Drop - 100 nL enzyme, 100 nL OMA (5 mM), 500 nL well where the enzyme concentration was 20 mg/mL in 20 mM HEPES/KOH pH 7.9