4BRM

Sulfur SAD phasing of the Legionella pneumophila NTPDase1 - crystal form III (closed) in complex with sulfate

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	79.966, 84.314, 102.108
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.530 - 2.020
R-factor	0.16381
Rwork	0.161
R-free	0.21639
Structure solution method	SAD
Starting model (for MR)	NONE
RMSD bond length	0.018
RMSD bond angle	1.907
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall
Low resolution limit [Å]	32.500
High resolution limit [Å]	2.000
Rmerge	0.040
Number of reflections	43436
<I/σ(I)>	41.3
Completeness [%]	94.4
Redundancy	14.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		3.7		100MM NAAC PH 3.7; 300MM NA2SO4; 20% PEG1000