5T3D

Crystal structure of holo-EntF a nonribosomal peptide synthetase in the thioester-forming conformation

Replaces:  4ZXJ

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]	113.15
Detector technology	CCD
Collection date	2015-03-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0332
Spacegroup name	P 41 21 2
Unit cell lengths	127.711, 127.711, 186.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.427 - 2.800
R-factor	0.1877
Rwork	0.185
R-free	0.23190
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.307
Data reduction software	iMOSFLM
Data scaling software	SCALA (0.3.8)
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.427	2.920
High resolution limit [Å]	2.800	2.800
Rmerge	0.098	0.635
Number of reflections	38818
<I/σ(I)>	9.85	2.1
Completeness [%]	100.0	100
Redundancy	4.5	4.5
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293.15	100 MM BTP PH 7.5, 125-150 MM MGCL2, AND 22-28% PEG 4000,