6NPD

X-ray crystal structure of TmpA, 2-trimethylaminoethylphosphonate hydroxylase, with Fe, 2OG, and (R)-1-hydroxy-2-trimethylaminoethylphosphonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	87.564, 87.564, 221.119
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.780
R-factor	0.1977
Rwork	0.197
R-free	0.21740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6npb
RMSD bond length	0.006
RMSD bond angle	1.202
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.780	4.830	1.780
Rmerge	0.083	0.051	0.467
Rmeas	0.088	0.054	0.498
Rpim	0.029	0.018	0.167
Number of reflections	83497
<I/σ(I)>	10.6
Completeness [%]	99.8	99.9	99.7
Redundancy	8.3	9	7.7
CC(1/2)		0.998	0.914

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	15 mg/mL TmpA, 1.1 M sodium malonate, pH 7.0, 0.1 M HEPES, pH 7.0, 0.5% Jeffamine ED-2001, pH 7.0