6LTA

Crystal Structure of Nonribosomal peptide synthetases (NRPS), FmoA3 (S1046A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2017-08-25
Detector	RAYONIX MX300-HS
Wavelength(s)	1.1000
Spacegroup name	C 2 2 21
Unit cell lengths	103.355, 167.650, 194.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.160 - 2.450
R-factor	0.1817
Rwork	0.180
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vsq 5t7z 5u89 5es5
RMSD bond length	0.008
RMSD bond angle	0.905
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.160	2.510
High resolution limit [Å]	2.450	2.450
Rmerge	0.167	1.694
Rmeas	0.172
Rpim	0.044	0.446
Number of reflections	62173	4539
<I/σ(I)>	14.8	2.1
Completeness [%]	100.0
Redundancy	15.2
CC(1/2)	0.998	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.2 M MgCl2, 0.1 M HEPES pH 8.0, and 25%Poly(acrylic acid sodium salt) 5,100