5TK6

Structure of the HD-domain phosphohydrolase OxsA with Oxetanocin-A diphosphate bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	H 3 2
Unit cell lengths	142.588, 142.588, 53.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.409 - 1.924
R-factor	0.1805
Rwork	0.178
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tk9
RMSD bond length	0.013
RMSD bond angle	0.887
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.410	2.000
High resolution limit [Å]	1.920	1.920
Rmerge	0.068	0.903
Number of reflections	15836
<I/σ(I)>	26.2	1.8
Completeness [%]	99.4	99.7
Redundancy	7.3	6.9
CC(1/2)		0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.1 M TRIS hydrochloride (pH 8.5), 0.2 M magnesium chloride hexahydrate, 30% w/v PEG 400 soaked in a solution of 3 mM OXT-PP in 30% PEG400 for 1 hour