8RHR

E.coli Peptide Deformylase with bound inhibitor BB4

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	1022-08-29
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.91977
Spacegroup name	P 61 2 2
Unit cell lengths	54.850, 54.850, 228.580
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.510 - 1.420
R-factor	0.1639
Rwork	0.163
R-free	0.18650
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.274
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.510	1.460
High resolution limit [Å]	1.420	1.420
Rmeas	0.066	3.260
Number of reflections	72634	5371
<I/σ(I)>	27.84	0.8
Completeness [%]	100.0	100
Redundancy	36.9
CC(1/2)	1.000	0.452

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.2	1 ul of protein solution (10 ug/ul) was mixed with 1 ul reservoir solution (0.17 M ammonium sulfate, 25.5% (w/v) PEG4000, 15% (v/v) glycerol); soaking was performed for appr. 22 hours at 291.2K with 1 ul of stock solution (30 mM) added to the sitting drop well