6P1J

The structure of condensation and adenylation domains of teixobactin-producing nonribosomal peptide synthetase Txo2 serine module

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9717
Spacegroup name	C 2 2 21
Unit cell lengths	110.857, 399.875, 144.116
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.200 - 2.950
R-factor	0.2283
Rwork	0.226
R-free	0.26740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6oyf
RMSD bond length	0.002
RMSD bond angle	0.458
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.200	3.040
High resolution limit [Å]	2.950	2.950
Rmerge	0.111	0.837
Rmeas	0.132	0.999
Rpim	0.069	0.535
Number of reflections	66302	5527
<I/σ(I)>	10.6	1.3
Completeness [%]	97.8	99.1
Redundancy	3.4	3.3
CC(1/2)		0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	286	0.2 M sodium citrate, 0.1 M Tris-HCl, 15% v/v PEG400