6NPC

X-ray crystal structure of TmpA, 2-trimethylaminoethylphosphonate hydroxylase, with Fe, 2OG, and 2-trimethylaminoethylphosphonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-16
Detector	RAYONIX MX-300
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	86.901, 86.901, 220.613
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.2014
Rwork	0.201
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6npb
RMSD bond length	0.006
RMSD bond angle	1.204
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	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.052	0.024	0.633
Rmeas	0.055	0.026	0.682
Rpim	0.019	0.009	0.250
Total number of observations	760196
Number of reflections	93533
<I/σ(I)>	11.3
Completeness [%]	99.6	97	100
Redundancy	8.1	7.7	7.2
CC(1/2)		0.999	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	15 mg/mL TmpA, 1.0-1.4 M lithium sulfate, 1.6-1.8 M ammonium sulfate