6X84

Sn-glycerol-3-phosphate binding periplasmic protein UgpB from Escherichia coli - W169S, W172S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-08
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0000015394130
Spacegroup name	P 1
Unit cell lengths	43.936, 46.724, 94.792
Unit cell angles	90.89, 98.53, 105.13

Refinement procedure

Resolution	46.800 - 1.250
R-factor	0.159
Rwork	0.158
R-free	0.18580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4aq4
RMSD bond length	0.010
RMSD bond angle	1.121
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.800	46.800	1.280
High resolution limit [Å]	1.250	5.590	1.250
Rmerge	0.034	0.017	1.212
Rmeas	0.041	0.020	1.442
Total number of observations	1332055
Number of reflections	370190	4366	26257
<I/σ(I)>	14.04	53.43	0.98
Completeness [%]	93.0	98.1	89
Redundancy	3.598	3.504	3.433
CC(1/2)	1.000	0.999	0.532

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	100mM CHES (pH7.5) and 30% PEG400