7S3T

NzeB Diketopiperazine Dimerase Mutant: Q68I-G87A-A89G-I90V

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	42.120, 92.160, 53.940
Unit cell angles	90.00, 104.22, 90.00

Refinement procedure

Resolution	45.480 - 1.400
R-factor	0.1708
Rwork	0.171
R-free	0.18220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xai
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.480	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.053	0.428
Rmeas	0.058	0.490
Rpim	0.022	0.234
Number of reflections	462696	20759
<I/σ(I)>	17.9	2.62
Completeness [%]	93.8
Redundancy	6.3
CC(1/2)	0.999	0.898

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	2M Magnesium Chloride 0.1M Tris HCl pH 8.5 26% PEG 3350 4% ethylene glycol