9XOF

Crystal structure of WTAP 150-245

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97915
Spacegroup name	P 1 2 1
Unit cell lengths	47.621, 104.618, 101.601
Unit cell angles	90.00, 90.22, 90.00

Refinement procedure

Resolution	47.621 - 2.785
R-factor	0.2186
Rwork	0.216
R-free	0.27040
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.739
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	AutoSol
Refinement software	PHENIX ((1.13-2988))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.785	7.590	2.800
Rmerge	0.145	0.090	0.748
Rmeas	0.151	0.094	0.781
Rpim	0.041	0.027	0.218
Number of reflections	24493	1287	1163
<I/σ(I)>	4.9
Completeness [%]	98.4	99.5	94.6
Redundancy	13.6	13	12.3
CC(1/2)	0.971	0.992	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	45% W/V Pentaerythritol Propoxylate (17/8 PO/OH), 100mM Tris pH 8.5.