5UFS

X-Ray Crystal Structure of the Ancestral Glucocorticoid Receptor 2 ligand binding domain in complex with triamcinolone acetonide and SHP 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	CCD
Collection date	2016-06-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	87.027, 52.829, 126.010
Unit cell angles	90.00, 101.78, 90.00

Refinement procedure

Resolution	38.966 - 2.118
R-factor	0.2172
Rwork	0.215
R-free	0.24990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gn8
RMSD bond length	0.002
RMSD bond angle	0.514
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (dev_2621)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.110	4.540	2.110
Rmerge	0.099	0.072	0.558
Number of reflections	31952
<I/σ(I)>	5.7
Completeness [%]	98.0	99.7	79.9
Redundancy	3.6	3.5	3
CC(1/2)		0.991	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	100 mM HEPES pH 7.5, 1.5 % glycerol, and 25 % PEG 300