9CBD

Pikromycin Thioesterase Domain

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	2023-03-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	58.579, 105.932, 114.048
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.038 - 2.000
R-factor	0.1983
Rwork	0.198
R-free	0.22830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.871
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.15.2_3472: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.040	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.090	1.550
Number of reflections	48701	30777
<I/σ(I)>	12.2	1.5
Completeness [%]	99.8
Redundancy	6.3
CC(1/2)	0.990	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	1.2 M lithium chloride, 25% w/v PEG4000, 100 mM HEPES, pH 8.5