6ANZ

Crystal structure of a hypothetical protein from Neisseria gonorrhoeae

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	2017-06-23
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	I 2 2 2
Unit cell lengths	49.930, 74.400, 78.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.459 - 1.600
R-factor	0.1842
Rwork	0.181
R-free	0.21020
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.081
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.459	41.459	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.058	0.043	0.592
Rmeas	0.063	0.049	0.649
Number of reflections	19646	253	1411
<I/σ(I)>	16.5	33.68	2.78
Completeness [%]	99.7	96.9	98.7
Redundancy	6.056	5.123	5.905
CC(1/2)	0.998	0.994	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	Native protein: Micolytic MCSG1 D8 (1.5 M ammonium sulfate, 100 mM sodium chloride, 100 mM Bis-Tris/HCl, pH 6.5), 25.6 mg/mL NegoA.19190.a.B1.PS38056, cryoprotectant: 25% ethylene glycol, puck MXK4-1, tray 285291d8, I222 crystal form
2	VAPOR DIFFUSION, SITTING DROP	9	289	Iodide soak for phasing: RigakuReagents JCSG+ C10 (10% PEG20000, 2% dioxane, 100 mM Bicine/NaOH, pH 9.0), 25.6 mg/mL NegoA.19190.a.B1.PS38056, crystal soaked in 20% ethylene glycol and 2.5 M sodium iodide, then flash frozen, puck ZDJ2-5, tray 285290 c10, P212121 crystal form