7AM3

Crystal structure of Peptiligase mutant - M222P

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	2019-01-07
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	58.489, 58.489, 126.005
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.860 - 1.610
R-factor	0.1352
Rwork	0.134
R-free	0.15910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ox2
RMSD bond length	0.010
RMSD bond angle	1.585
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.860	1.640
High resolution limit [Å]	1.610	1.610
Rmerge	0.050	0.197
Rmeas	0.054	0.214
Rpim	0.019	0.081
Number of reflections	29222	1315
<I/σ(I)>	26
Completeness [%]	99.6	91.6
Redundancy	7.6	6.6
CC(1/2)	0.999	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294	1.4 M MgSO4 , 0.1 M MES pH 6.5.