6NWL

Structure of the Ancestral Glucocorticoid Receptor 2 ligand binding domain in complex with hydrocortisone and PGC1a coregulator fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	C 2 2 21
Unit cell lengths	71.756, 96.435, 108.195
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.422 - 1.595
R-factor	0.1793
Rwork	0.179
R-free	0.19300
RMSD bond length	0.006
RMSD bond angle	0.806
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.595	3.450	1.600
Rmerge	0.200	0.217	1.875
Rmeas	0.209	0.227	1.962
Rpim	0.060	0.065	0.572
Number of reflections	50002	5204	4923
<I/σ(I)>	10.2
Completeness [%]	99.6	99.1	99.5
Redundancy	11.7	12	11.2
CC(1/2)		0.955	0.701

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	0.05 M sodium thiocyanate, 0.95 M sodium tartrate dibasic dehydrate and 0.1M HEPES pH 7.5