7AM8

Crystal structure of Omniligase mutant W189F

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR-H
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2019-12-04
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	54.490, 60.697, 78.927
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.110 - 2.040
R-factor	0.1828
Rwork	0.180
R-free	0.22830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_1292111488
RMSD bond length	0.009
RMSD bond angle	1.505
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.110	2.090
High resolution limit [Å]	2.040	2.040
Rmerge	0.161	0.779
Rmeas	0.176	0.857
Rpim	0.070	0.349
Total number of observations	108182
Number of reflections	17317	1217
<I/σ(I)>	9
Completeness [%]	99.8	97.2
Redundancy	6.2	5.7
CC(1/2)	0.995	0.593

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	294	20 @ polyacrylic acid 5100, 0.1 M HEPES