5A86

Structure of pregnane X receptor in complex with a Sphingosine 1- Phosphate Receptor 1 Antagonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Spacegroup name	P 21 21 21
Unit cell lengths	83.670, 89.200, 106.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.880 - 2.250
R-factor	0.2319
Rwork	0.231
R-free	0.25550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.008
RMSD bond angle	0.900
Data scaling software	SCALA
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.740	2.310
High resolution limit [Å]	2.250	2.250
Rmerge	0.060	0.550
Number of reflections	37577
<I/σ(I)>	13.9	2.3
Completeness [%]	98.0	100
Redundancy	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1