5VK4

Crystal structure of a phosphoribosylformylglycinamidine cyclo-ligase from Neisseria gonorrhoeae bound to AMPPNP and magnesium

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	2017-03-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	54.250, 79.610, 150.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.831 - 2.650
R-factor	0.1876
Rwork	0.185
R-free	0.24430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cli
RMSD bond length	0.005
RMSD bond angle	0.758
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (dev_2744)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.831	44.831	2.720
High resolution limit [Å]	2.650	11.850	2.650
Rmerge	0.082	0.026	0.629
Rmeas	0.092	0.029	0.704
Number of reflections	19414	249	1421
<I/σ(I)>	15.35	36.08	2.67
Completeness [%]	99.2	93.6	99.9
Redundancy	5.003	4	5.11
CC(1/2)	0.997	0.998	0.806

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	NegoA.00263.a.B1.PW37900 at 18.3 mg/mL with 3 mM MgCl2 and 3 mM AMPPNP against MCSG1 screen condition B4 which contains 0.2 M MgCl2, 0.1 M BisTris pH 6.5, and 25% PEG 3350, supplemented with 15% EG as cryo protectant,crystal tracking ID 273610b4