6OJD

A high-resolution crystal structure of covalent complex of NocB thioesterase domain with fluorophosphonate nocardicin G analog

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]	113.15
Detector technology	PIXEL
Collection date	2018-10-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03323
Spacegroup name	P 21 21 21
Unit cell lengths	73.680, 78.560, 146.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.553 - 1.990
R-factor	0.1889
Rwork	0.188
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ojc
RMSD bond length	0.009
RMSD bond angle	0.914
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.370	2.040
High resolution limit [Å]	1.990	1.990
Rmerge	0.081	0.626
Rmeas	0.098	0.747
Rpim	0.053	0.402
Number of reflections	58017	4265
<I/σ(I)>	9.8
Completeness [%]	98.3	98.5
Redundancy	3.2	3.3
CC(1/2)	0.996	0.783

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293.15	50mM CHES pH 9.0, 250mM CaCl2, 30% PEG 4K