6XAK

Crystal structure of NzeB in complex with cyclo-(L-Trp-L-Pro) and cyclo-(L-Trp-L-Trp)

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	2018-03-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03
Spacegroup name	P 1
Unit cell lengths	56.067, 56.131, 58.476
Unit cell angles	91.36, 93.04, 101.09

Refinement procedure

Resolution	41.224 - 1.479
R-factor	0.1945
Rwork	0.192
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xai
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.224	1.530
High resolution limit [Å]	1.479	1.480
Rmerge	0.030	0.287
Rmeas	0.036	0.398
Number of reflections	94423	2902
<I/σ(I)>	20.64	1.81
Completeness [%]	81.0	24.95
Redundancy	3.4	1.7
CC(1/2)	0.999	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	23% PEG 3350, 100 mM DL-malic acid, 2.5% ethylene glycol