6XAI

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

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	2017-12-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03
Spacegroup name	P 1
Unit cell lengths	56.122, 56.285, 58.779
Unit cell angles	91.13, 92.93, 101.00

Refinement procedure

Resolution	41.299 - 1.489
R-factor	0.1693
Rwork	0.167
R-free	0.21210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	MR-Rosetta
RMSD bond length	0.005
RMSD bond angle	0.927
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.299	1.540
High resolution limit [Å]	1.489	1.490
Rmerge	0.039	0.361
Rmeas	0.046	0.439
Number of reflections	109037	10046
<I/σ(I)>	16.78	2.39
Completeness [%]	94.5	87.34
Redundancy	3.5	3.1
CC(1/2)	0.998	0.850

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