4BRE

Legionella pneumophila NTPDase1 crystal form II (closed) in complex with transition state mimic adenosine 5'phosphovanadate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MAR scanner 345 mm plate
Spacegroup name	P 1 21 1
Unit cell lengths	62.681, 86.203, 70.879
Unit cell angles	90.00, 105.94, 90.00

Refinement procedure

Resolution	29.330 - 1.600
R-factor	0.17263
Rwork	0.172
R-free	0.20809
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.019
RMSD bond angle	2.013
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall
Low resolution limit [Å]	29.000
High resolution limit [Å]	1.600
Rmerge	0.050
Number of reflections	95376
<I/σ(I)>	13.3
Completeness [%]	99.9
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5		100MM NAMES PH 5.5 8%, PEG3350 200MM MGCL2