6NPA

X-ray crystal structure of TmpB, (R)-1-hydroxy-2-trimethylaminoethylphosphonate oxygenase, with (R)-1-hydroxy-2-trimethylaminoethylphosphonate

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]	100
Detector technology	PIXEL
Collection date	2016-08-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	70.110, 151.322, 135.833
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.730
R-factor	0.2238
Rwork	0.222
R-free	0.25060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mlm
RMSD bond length	0.006
RMSD bond angle	1.067
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.730	4.690	1.730
Rmerge	0.067	0.032	0.957
Rmeas	0.072	0.035	1.030
Rpim	0.026	0.013	0.380
Total number of observations	568175
Number of reflections	76571
<I/σ(I)>	7.6
Completeness [%]	99.9	99.3	100
Redundancy	7.4	6.9	7.4
CC(1/2)		0.999	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	10 mg/mL TmpB, 0.2 M calcium chloride, 0.1 M HEPES, pH 7.5, 27-33% PEG4000