9CGN

Pikromycin Thioesterase with heptaketide adduct

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	58.040, 105.180, 114.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.770 - 2.800
R-factor	0.1777
Rwork	0.174
R-free	0.25230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.214
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.21_5207: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.770	2.880
High resolution limit [Å]	2.800	2.800
Number of reflections	33331	17878
<I/σ(I)>	8.4
Completeness [%]	100.0
Redundancy	5.7
CC(1/2)	0.990	0.470

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.2 M LiCl, 25% (w/v) PEG 4000, 100 mM HEPES pH 8.5