9C9H

Interaction of chlorido(8-aminoquinoline)(pentamethylcyclopentadiene)rhodium(III) with HEWL

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2020-10-17
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 43 21 2
Unit cell lengths	79.007, 79.007, 37.952
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.535 - 1.250
Rwork	0.160
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	2.439
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.535	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.138
Rmeas	0.140
Rpim	0.019
Number of reflections	33868	1683
<I/σ(I)>	18.1	2.1
Completeness [%]	100.0
Redundancy	52.8
CC(1/2)	0.999	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7	294	Hen egg white lysozyme (100mg/mL), 0.8 M sodium chloride, and 0.1 M sodium acetate pH 4.7. Rh(III)(pentamethylcyclopentadiene)(8-aminoquinoline)chlorido (0.98 mg, 1 mg/mL) soak occurred in 0.8 M sodium nitrate and 0.1 M sodium acetate pH 4.7