5UEB

Novel crystal structure of a hypothetical protein from Neisseria gonorrhoeae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	290
Detector technology	CCD
Collection date	2016-12-16
Detector	RAYONIX MX-300
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	50.220, 74.520, 86.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.500
R-factor	0.1557
Rwork	0.155
R-free	0.17680
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	0.814
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.045	0.025	0.504
Number of reflections	52482
<I/σ(I)>	22.58	51.36	3.52
Completeness [%]	99.9	95.9	100
Redundancy	6.036	4.986	6.065
CC(1/2)	0.999	0.999	0.911

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	290	MCSG1 C1 (284216c1): 100mM Ammonium acetate, 100mM Bis-tris:HCl pH5.5, 17% (w/v) PEG 10000: protein conc. 20.9mg/mL, 20eg: puck pdx4-1: aps21idg 20161216
2	VAPOR DIFFUSION, SITTING DROP	4.5	290	JCSG+ A1 (284217a1): 200mM Lithium sulfate, 100mM Sodium acetate pH4.5, 50% (w/v) PEG 400: protein conc. 20.9mg/mL, 10% pegasis: handmount, sat3 20161020