4IFT

Crystal structure of double mutant thermostable NPPase from Geobacillus stearothermophilus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-18
Detector	RAYONIX MX-225
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	38.822, 83.287, 176.024
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.112 - 1.995
R-factor	0.1806
Rwork	0.178
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pdw
RMSD bond length	0.008
RMSD bond angle	1.070
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (dev_1186)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	1.995	5.430	1.995
Rmerge	0.037	0.025	0.067
Number of reflections	35856
<I/σ(I)>	31.6
Completeness [%]	89.9	67.5	96.7
Redundancy	2.5	2.6	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1M HEPES sodium, 2.0M Ammonium sulfate, 3% PEG400, 30% Glycerol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K