7CNY

Crystal structure of 8PE bound PSD from E. coli (2.12 A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97957
Spacegroup name	P 21 21 21
Unit cell lengths	77.149, 79.460, 146.775
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.650 - 2.120
R-factor	0.2399
Rwork	0.238
R-free	0.27430
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.538
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.350	29.350	2.180
High resolution limit [Å]	2.120	8.990	2.120
Rmerge	0.122	0.020	2.231
Rmeas	0.132	0.022	2.406
Rpim	0.050	0.009	0.896
Total number of observations	351626	4807	29599
Number of reflections	51984	762	4215
<I/σ(I)>	10.9	54.6	1
Completeness [%]	99.9	97.1	99.9
Redundancy	6.8	6.3	7
CC(1/2)	0.999	1.000	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Potassium thiocyanate, 30% w/v PEGMME 2000