6X2E

Crystal Structure of Chlamydia trachomatis mixed (apo/holo) Glyceraldehyde 3-phosphate dehydrogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	66.222, 104.240, 85.990
Unit cell angles	90.00, 97.48, 90.00

Refinement procedure

Resolution	85.260 - 1.800
R-factor	0.1771
Rwork	0.175
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wyc
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18rc2_3794)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.260	85.260	1.830
High resolution limit [Å]	1.800	9.860	1.800
Rmerge	0.085	0.031	0.669
Rmeas	0.104	0.037	0.822
Rpim	0.059	0.020	0.470
Number of reflections	104308	645	5273
<I/σ(I)>	9.3		1.6
Completeness [%]	97.5	93.6	99.1
Redundancy	2.8	3.1	2.8
CC(1/2)	0.994	0.998	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	294	25% PEG 2000 MME, 0.1 M Hepes, pH 7.5; prior to crystallization the protein (at 30 mg/ml) was incubated with 1 mM NAD