6HTK

X-ray structure of the tryptophan lyase NosL in complex with (R)-(+)-indoline-2-carboxylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-24
Detector	ADSC QUANTUM 4
Wavelength(s)	0.980023
Spacegroup name	P 1 2 1
Unit cell lengths	94.650, 47.010, 114.080
Unit cell angles	90.00, 108.91, 90.00

Refinement procedure

Resolution	47.109 - 2.000
R-factor	0.1704
Rwork	0.169
R-free	0.19710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4r34
RMSD bond length	0.003
RMSD bond angle	0.646
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.109	2.050
High resolution limit [Å]	2.000	2.000
Number of reflections	124568
<I/σ(I)>	13.18
Completeness [%]	99.8
Redundancy	5.58

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	14-20% PEG 3350, 0.2 M KBr, 1 mM S-adenosyl-L-methionine (SAM) 15 mg/mL SaNosL (protein buffer: 50 mM Tris pH 8; 150 mM NaCl and 2 mM DTT) 5 equivalents of (R)-(+)-indoline-2-carboxylic acid