8OFE

E.coli Peptide Deformylase with bound inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-29
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.919780
Spacegroup name	P 61 2 2
Unit cell lengths	54.620, 54.620, 231.730
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.790 - 1.400
R-factor	0.1729
Rwork	0.171
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.191
Data reduction software	XDS (VERSION Jan 10, 2022 BUILT=20220120)
Data scaling software	XSCALE (VERSION Jan 10, 2022 BUILT=20220120)
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.300	1.440
High resolution limit [Å]	1.400	1.400
Rmerge	0.113	3.830
Rmeas	0.114	3.860
Number of reflections	76134	5626
<I/σ(I)>	20.75	0.59
Completeness [%]	100.0	99.8
Redundancy	63.462	62.6145
CC(1/2)	1.000	0.610

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	291	0.17M Ammonium sulfate, 15% Glycerol, 25.5% PEG4000, 50mM Hepes pH7.4