5HQO

Crystal structure of IrCp*/I-Pd(allyl)-apo-rHLFr

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.104
Spacegroup name	F 4 3 2
Unit cell lengths	180.877, 180.877, 180.877
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.930 - 1.810
R-factor	0.18178
Rwork	0.180
R-free	0.22083
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dat
RMSD bond length	0.022
RMSD bond angle	2.057
Data reduction software	MOLREP
Data scaling software	HKL-2000
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.000	1.840
High resolution limit [Å]	1.810	1.810
Rmerge	0.076	0.293
Number of reflections	23629
<I/σ(I)>	59.97	11.93
Completeness [%]	99.9	100
Redundancy	10.9	11.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Ammonium sulphate, Cadmium sulphate