4IG4

Crystal structure of single mutant thermostable NPPase (N86S) 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	2011-12-01
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	41.643 - 2.402
R-factor	0.21
Rwork	0.208
R-free	0.24590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ift
RMSD bond length	0.002
RMSD bond angle	0.589
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	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.190	0.100	0.807
Number of reflections	22962
<I/σ(I)>	6.4
Completeness [%]	100.0	100	99.9
Redundancy	14	12.9	12.9

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