5V77

Crystal structure of an uncharacterized 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	2017-02-24
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 65 2 2
Unit cell lengths	107.360, 107.360, 87.790
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.694 - 1.850
R-factor	0.1781
Rwork	0.176
R-free	0.20270
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.880
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.694	39.694	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.041	0.024	0.499
Rmeas	0.043	0.026	0.517
Number of reflections	26041	357	1891
<I/σ(I)>	39.24	82.88	6.4
Completeness [%]	99.9	96.5	100
Redundancy	14.369	10.387	14.645
CC(1/2)	1.000	0.999	0.967

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	290	18.9 mg/mL NegoA.19180.a.B1.PS38025 + Microlytics MCSG1 screen A5: 1260 mM ammonium sulfate, 200 mM sodium chloride, 100 mM sodium acetate / acetic acid, pH 4.5, tray: 284201 A5, native data set, cryoprotectant: 25% ethylene glycol, puck gsg8-9. For phasing, a crystal from the same condition was incubated for 15 seconds each in 12.5% ethylene glycol, 625 mM potassium iodide in reservoir and 25% ethylene glycol, 1250 mM potassium iodide in reservoir, puck viy9-1. Anomalous data was collected in-house.
1	VAPOR DIFFUSION, SITTING DROP	4.5	290	18.9 mg/mL NegoA.19180.a.B1.PS38025 + Microlytics MCSG1 screen A5: 1260 mM ammonium sulfate, 200 mM sodium chloride, 100 mM sodium acetate / acetic acid, pH 4.5, tray: 284201 A5, native data set, cryoprotectant: 25% ethylene glycol, puck gsg8-9. For phasing, a crystal from the same condition was incubated for 15 seconds each in 12.5% ethylene glycol, 625 mM potassium iodide in reservoir and 25% ethylene glycol, 1250 mM potassium iodide in reservoir, puck viy9-1. Anomalous data was collected in-house.