5TEA

Crystal structure of an inorganic pyrophosphatase from Neisseria gonorrhoeae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	142.720, 65.650, 133.210
Unit cell angles	90.00, 115.65, 90.00

Refinement procedure

Resolution	40.029 - 1.850
R-factor	0.1704
Rwork	0.170
R-free	0.20890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i98
RMSD bond length	0.006
RMSD bond angle	0.771
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (dev_2499)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.086	0.042	0.559
Number of reflections	94722
<I/σ(I)>	8.79	16.13	2.44
Completeness [%]	99.6	95.5	99.9
Redundancy	3.5
CC(1/2)	0.995	0.996	0.806

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	NegoA.01623.a.B1.PS37944 at 32.6 mg/mL against JCSG A4, 0.2M CaCl2, 0.1 M NaOAc pH 4.6, 30% MPD