6I56

Crystal structure of PBSX exported protein XepA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97954
Spacegroup name	P 21 21 21
Unit cell lengths	85.810, 106.467, 158.842
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.860 - 2.120
R-factor	0.175
Rwork	0.173
R-free	0.22080
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.680
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.860	29.840	2.160
High resolution limit [Å]	2.120	11.020	2.120
Rmerge	0.148	0.035	2.072
Rmeas	0.156	0.038	2.181
Rpim	0.049	0.013	0.676
Number of reflections	83224	660	4534
<I/σ(I)>	11		1.2
Completeness [%]	100.0	95.3	100
Redundancy	10	8.6	10.2
CC(1/2)	0.998	0.999	0.513

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277	0.1 M sodium acetate pH 5.0, 6 % (w/v) PEG4000