9KLC

G9a in complex with the S-isomer of RK-131902 (racemic compound rac-10a)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	56.714, 78.066, 70.583
Unit cell angles	90.00, 91.30, 90.00

Refinement procedure

Resolution	38.790 - 2.150
R-factor	0.2098
Rwork	0.207
R-free	0.25340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.917
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.124	0.059	0.422
Rmeas	0.145	0.069	0.510
Rpim	0.075	0.036	0.283
Number of reflections	31362	1732	1077
<I/σ(I)>	7.5
Completeness [%]	93.6	99.5	63.8
Redundancy	3.5	3.7	2.9
CC(1/2)		0.995	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Bis-Tris propane (pH~7.5), 0.2M Sodium Formate or Fluoride, 10% Ethylene Glycol, ~25% PEG3350