5VRB

Crystal structure of a transketolase from Neisseria gonorrhoeae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-05-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	82.450, 114.210, 125.690
Unit cell angles	90.00, 90.11, 90.00

Refinement procedure

Resolution	37.591 - 1.850
R-factor	0.1509
Rwork	0.150
R-free	0.19070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2r8o
RMSD bond length	0.006
RMSD bond angle	0.769
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.591	37.591	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.071	0.031	0.455
Rmeas	0.086	0.038	0.557
Number of reflections	195499	2229	14301
<I/σ(I)>	12.9	30.27	2.83
Completeness [%]	98.7	96.9	98.1
Redundancy	3.152	3.056	2.935
CC(1/2)	0.996	0.997	0.744

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	NegoA.01294.a.B1.PS37968 at 22.9 mg/mL against MCSG1 screen condition E9 0.2 M calcium chloride, 25% PEG 3350, cryo-protected with 15% ethylene glycol, 1 mM TPP, 2 mM CaCl2, crystal tracking ID 282795e9, unique puck ID pap7-3