6RO3

2Yr-X: Lysozyme with Re Cluster 2 year on shelf

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	P 43 21 2
Unit cell lengths	79.940, 79.940, 36.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.970 - 1.030
R-factor	0.1115
Rwork	0.111
R-free	0.11780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w1y
RMSD bond length	0.008
RMSD bond angle	1.764
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.970	1.067
High resolution limit [Å]	1.030	1.030
Rmerge	0.090	0.165
Number of reflections	55335	3732
<I/σ(I)>	38.7	3.3
Completeness [%]	94.0	64.31
Redundancy	11.9	10.4
CC(1/2)	0.998	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.7	298	Standard hen egg white lysozyme (20 mg) crystallisation conditions were used of 10% NaCl, NaOAc 0.04 M (pH 4.7) and the fac-[Et4N]2[Re(CO)3(Br)3] at 0.03 M in 1.4 ml water, in sitting drop conditions, initially included with DMSO (at 7.5 % v/v).