5V9T

Crystal structure of selective pyrrolidine amide KDM5a inhibitor N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide (compound 48)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	193
Detector technology	CCD
Collection date	2014-05-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00001
Spacegroup name	P 31
Unit cell lengths	159.615, 159.615, 92.071
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.540 - 3.050
R-factor	0.2348
Rwork	0.232
R-free	0.28980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ceh
RMSD bond length	0.007
RMSD bond angle	0.798
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	35.000	3.100
High resolution limit [Å]	3.050	8.240	3.050
Rmerge	0.076	0.037	0.497
Rmeas	0.089	0.042	0.613
Rpim	0.046	0.019	0.353
Number of reflections	46843
<I/σ(I)>	16.4
Completeness [%]	92.7	99.1	93.2
Redundancy	3.1	4.3	2.4
CC(1/2)		0.998	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.3	291	200 uM inhibitor, 20% PEG3350, 0.1 M HEPES, pH 7.3, 12% glycerol