6FDQ

Structure of Chlamydia trachomatis effector protein Cdu1 bound to Compound 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-05-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.980
Spacegroup name	P 1 21 1
Unit cell lengths	43.590, 57.037, 114.593
Unit cell angles	90.00, 94.73, 90.00

Refinement procedure

Resolution	43.440 - 2.300
R-factor	0.23185
Rwork	0.229
R-free	0.28397
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5b5q
RMSD bond length	0.019
RMSD bond angle	2.018
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.440	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.073	0.490
Rmeas	0.103	0.693
Number of reflections	24597	2391
<I/σ(I)>	3.57	1.08
Completeness [%]	97.6	95.66
Redundancy	1.9	1.9
CC(1/2)	0.994	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	100 mM Bicine pH 9.0, 10% PEG 20000, 2% 1, 4 dioxane