9FZH

Crystal structure of the hPXR-LBD in complex with compound JMV6995

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9660
Spacegroup name	P 43 21 2
Unit cell lengths	90.770, 90.770, 87.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.270 - 2.500
R-factor	0.2181
Rwork	0.216
R-free	0.25650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.086
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.270	2.560
High resolution limit [Å]	2.500	2.500
Number of reflections	12658	956
<I/σ(I)>	27.12	4.99
Completeness [%]	96.4	100
Redundancy	7.3	8.4
CC(1/2)	0.999	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	50 - 100 mM imidazole 8 - 14% isopropanol