5DK5

Crystal structure of CRN-4-MES complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-01-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.99
Spacegroup name	P 21 21 21
Unit cell lengths	66.259, 67.624, 178.002
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.751 - 2.100
R-factor	0.1818
Rwork	0.179
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cg7
RMSD bond length	0.003
RMSD bond angle	0.696
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.101	0.494
Number of reflections	47266
<I/σ(I)>	13.33	2.12
Completeness [%]	99.1	99
Redundancy	4.8	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	50mM MES monohydrate, 20mM Magnesium chloride hexahydrate, 15%(v/v) 2-Propanol