4BRL

Legionella pneumophila NTPDase1 crystal form III (closed) in complex with transition state mimic guanosine 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
Spacegroup name	P 21 21 21
Unit cell lengths	80.994, 83.463, 109.289
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.880 - 1.600
R-factor	0.14499
Rwork	0.144
R-free	0.19773
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.020
RMSD bond angle	1.847
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	1.600
Rmerge	0.060
Number of reflections	97136
<I/σ(I)>	14
Completeness [%]	99.2
Redundancy	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.4		100MM NAMES PH 5.4, 100MM NACL, 12% PEG3350, 20MM MGCL2, 10MM GMP