7AM5

Crystal structure of Peptiligase mutant - L217H/M222P/A225N

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 21 21 21
Unit cell lengths	53.744, 59.993, 78.358
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.300 - 2.300
R-factor	0.2327
Rwork	0.230
R-free	0.28670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_129211609
RMSD bond length	0.004
RMSD bond angle	1.292
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]	44.300	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.207	0.610
Rmeas	0.234	0.699
Rpim	0.105	0.330
Number of reflections	11252	1083
<I/σ(I)>	3.7
Completeness [%]	96.9	96.9
Redundancy	4	3.9
CC(1/2)	0.973	0.802

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	20% polyacrylic acid 5100