6L88

Crystal structure of mineralocorticoid receptor ligand binding domain in complex with esaxerenone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-03
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.000
Spacegroup name	P 21 3
Unit cell lengths	160.888, 160.888, 160.888
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.960 - 3.000
R-factor	0.2705
Rwork	0.269
R-free	0.30700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mwp
RMSD bond length	0.007
RMSD bond angle	1.610
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.960	19.960	3.190
High resolution limit [Å]	3.000	8.880	3.000
Rmerge	0.397	0.036	6.610
Rmeas	0.417	0.038	7.001
Total number of observations	552224
Number of reflections	27958	2067	8599
<I/σ(I)>	5.42	48.06	0.34
Completeness [%]	99.8	98.6	99.7
Redundancy	10.303	11.116	9.258
CC(1/2)	0.998	1.000	0.101

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	2.0-2.5 M sodium nitrate, 0.1 M Tris-HCl pH 8.0