7AM7

Crystal structure of Peptiligase mutant - M222P/L217H/A225N/F189W/N218D

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	2018-11-12
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 41 2 2
Unit cell lengths	105.798, 105.798, 191.516
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.590 - 2.610
R-factor	0.1975
Rwork	0.196
R-free	0.23730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_1292111488
RMSD bond length	0.009
RMSD bond angle	1.559
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.610	48.560	2.720
High resolution limit [Å]	2.610	9.030	2.610
Rmerge	0.263	0.045	0.994
Rmeas	0.281	0.048	1.066
Rpim	0.099	0.018	0.381
Total number of observations		6659	30352
Number of reflections	33957	958	4033
<I/σ(I)>	8.3	27.7	2.2
Completeness [%]	99.8	99.5	98.8
Redundancy	8	7	7.5
CC(1/2)	0.990	0.999	0.583

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	294	1.2 M Ammonium sulfate, 0.25 PEG3350, 0.1 M MES