6WE5

Crystal structure of an inorganic pyrophosphatase from Chlamydia trachomatis D/UW-3/Cx

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	2020-03-19
Detector	RAYONIX MX300HE
Wavelength(s)	0.97872
Spacegroup name	C 2 2 21
Unit cell lengths	77.160, 121.190, 124.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.990 - 2.250
R-factor	0.1842
Rwork	0.181
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ls0
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.990	44.990	2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.043	0.021	0.621
Rmeas	0.046	0.022	0.661
Total number of observations	226034
Number of reflections	27864	350	2010
<I/σ(I)>	25.24	59.95	3.15
Completeness [%]	99.3	95.4	99.2
Redundancy	8.112	6.589	8.418
CC(1/2)	1.000	0.999	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	ChtrB.01427.a.B1.PW38676 at 31 mg/mL with 3 mM inorganic pyrophosphate against MCSG-1 screen condition D9: 02 M NaCl, 0.1 M Tris pH 8.5, 25% PEG 3350 supplemented with 15% ethylene glycol as cryo-protectant, unique pick ID abt7-1, crystal tracking ID 311611d9