5V9P

Crystal structure of pyrrolidine amide inhibitor [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone (compound 35) in complex with KDM5A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	193
Detector technology	CCD
Collection date	2014-04-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9787
Spacegroup name	P 31 2 1
Unit cell lengths	158.949, 158.949, 90.594
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.163 - 3.000
R-factor	0.2173
Rwork	0.216
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ceh
RMSD bond length	0.008
RMSD bond angle	0.940
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	3.050
High resolution limit [Å]	3.000	8.110	3.000
Rmerge	0.084	0.023	0.812
Rmeas	0.090	0.025	0.875
Rpim	0.031	0.009	0.324
Number of reflections	26796
<I/σ(I)>	8.5
Completeness [%]	100.0	99.9	100
Redundancy	8	8	7.2
CC(1/2)		0.999	0.654

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