1E3K

Human Progesteron Receptor Ligand Binding Domain in complex with the ligand metribolone (R1881)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	58.402, 65.011, 71.181
Unit cell angles	90.00, 95.65, 90.00

Refinement procedure

Resolution	12.500 - 2.800
R-factor	0.217 *
Rwork	0.217
R-free	0.34300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a28
RMSD bond length	0.020
RMSD bond angle	0.044
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	12.500	2.870
High resolution limit [Å]	2.800	2.800
Rmerge	0.048	0.151
Total number of observations	67655 *
Number of reflections	8875
<I/σ(I)>	15.2
Completeness [%]	67.0	68.8
Redundancy	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	4 *	RESERVOIR SOLUTION: 10% ISO-PROPANOL, 100MM SODIUM CITRATE 50MM HEPES PH 7.5. THE DROPS WERE SET UP USING THE HANGING DROP METHOD AND WERE COMPOSED OF A 2:1 RATIO OF PROTEIN AND RESERVOIR SOLUTIONS.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	3 (mg/ml)
2	1	reservoir	isopropyl alcohol	10 (%)
3	1	reservoir	sodium citrate	100 (mM)
4	1	reservoir	HEPES	50 (mM)