8B4L

Crystal structure of a selenomethionine-labeled hydropyrene synthase (M75L variant) in its closed conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9797
Spacegroup name	P 21 21 21
Unit cell lengths	80.698, 176.688, 185.651
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.107 - 3.394
R-factor	0.2387
Rwork	0.237
R-free	0.27510
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXCD
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.600
High resolution limit [Å]	3.390	3.390
Rmeas	0.321	2.849
Number of reflections	70442	70442
<I/σ(I)>	9.4
Completeness [%]	99.3
Redundancy	15.6
CC(1/2)	0.999	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1 M HEPES/NaOH pH 7.5, 21% PEG 10000 (w/v) and 1% (v/v) 2-propanol