9W0L

S1P3 in complex with CYM52581 and spm242

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	73.570, 299.580, 67.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.660 - 3.600
R-factor	0.2338
Rwork	0.231
R-free	0.28100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.182
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.700	3.700
High resolution limit [Å]	3.600	3.600
Rpim	0.050	0.020
Number of reflections	9019	886
<I/σ(I)>	4.4
Completeness [%]	99.5
Redundancy	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293.15	100 mM Tris-HCl, pH 8.0, 20% PEG600, 60 mM Li2SO4, 15% DMSO