7AM4

Crystal structure of Peptiligase mutant - L217H/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	2019-01-08
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	58.371, 58.371, 125.288
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.700 - 1.810
R-factor	0.1377
Rwork	0.136
R-free	0.17180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D1292111488
RMSD bond length	0.010
RMSD bond angle	1.595
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]	42.700	1.850
High resolution limit [Å]	1.810	1.810
Rmerge	0.057	0.288
Rmeas	0.062	0.312
Rpim	0.022	0.118
Number of reflections	20564	1127
<I/σ(I)>	23.8
Completeness [%]	99.7	94.9
Redundancy	7.6	6.8
CC(1/2)	0.999	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	1.6 magnesium sulfate, 0.1 M MES