6W72

BlsA photo-activated state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.91979
Spacegroup name	P 1 21 1
Unit cell lengths	48.404, 39.286, 92.823
Unit cell angles	90.00, 103.80, 90.00

Refinement procedure

Resolution	29.630 - 1.760
R-factor	0.1945
Rwork	0.193
R-free	0.23670
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.705
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.630	29.620	1.800
High resolution limit [Å]	1.760	7.860	1.760
Rmerge	0.069	0.034	0.551
Rmeas	0.079	0.038	0.644
Rpim	0.038	0.017	0.324
Total number of observations		1767	4517
Number of reflections	32248	401	1413
<I/σ(I)>	10.8	24.9	1.5
Completeness [%]	94.6	97.1	57.3
Redundancy	4.2	4.4	3.2
CC(1/2)	0.998	0.999	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Sodium Chloride 20% PEG 3350