6NPB

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

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	2015-10-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	87.051, 87.051, 220.696
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.730
R-factor	0.194
Rwork	0.193
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o2g
RMSD bond length	0.005
RMSD bond angle	1.022
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	0.065	0.028	0.871
Rmeas	0.070	0.029	0.931
Rpim	0.024	0.010	0.323
Total number of observations	721833
Number of reflections	88259
<I/σ(I)>	10.2
Completeness [%]	98.8	94.7	99.9
Redundancy	8.2	7.9	7.9
CC(1/2)		0.999	0.776

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