5N9W

Structure of adenylation domain THR1 involved in the biosynthesis of 4-chlorothreonine in Streptomyces SP.OH-5093, apo structure

Replaces:  5APL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	177.633, 52.806, 108.861
Unit cell angles	90.00, 105.81, 90.00

Refinement procedure

Resolution	46.955 - 2.456
R-factor	0.2009
Rwork	0.197
R-free	0.26990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vnq
RMSD bond length	0.009
RMSD bond angle	1.205
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (dev_1647)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.600
High resolution limit [Å]	2.456	2.456
Rmerge	0.140	0.810
Number of reflections	35853
<I/σ(I)>	12	2.25
Completeness [%]	99.6	98.5
Redundancy	6.7	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294	0,2M Magnesium Acetate 0,1M Sodium Cacodylate 20% w/v PEG8000