7N2A

human PXR LBD bound to compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-21
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9787
Spacegroup name	P 43 21 2
Unit cell lengths	91.512, 91.512, 85.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.530 - 2.260
R-factor	0.2319
Rwork	0.230
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 1ILH
RMSD bond length	0.006
RMSD bond angle	0.916
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (1.3.3)
Refinement software	REFMAC (5.5.0053)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.260	4.870	2.260
Rmerge	0.072	0.040	0.533
Total number of observations	164067
Number of reflections	17369	1798	1708
<I/σ(I)>	10
Completeness [%]	99.1	93.9	100
Redundancy	9.4	9	9.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	277	50mM Imidazole pH7.2, 12% 2-propanol