7AM6

Crystal structure of Peptiligase mutant - L217H/M222P/A225N/F189W

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	2019-12-17
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 41 2 2
Unit cell lengths	105.440, 105.440, 192.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.960 - 2.700
R-factor	0.2143
Rwork	0.212
R-free	0.25230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_1292111626
RMSD bond length	0.010
RMSD bond angle	1.686
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.030	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.282	1.137
Rmeas	0.309	1.247
Rpim	0.122	0.494
Total number of observations	161792
Number of reflections	29451	3710
<I/σ(I)>	6.1
Completeness [%]	96.8	93.9
Redundancy	5.5	5.4
CC(1/2)	0.969	0.369

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	294	1.2 -1.8 M ammonium tartrate