6RO3

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

Experimental procedure

実験手法	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
格子定数 [Å]	79.940, 79.940, 36.460
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	39.970 - 1.030
R因子	0.1115
Rwork	0.111
R-free	0.11780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w1y
結合長の平均二乗偏差(RMSD) [Å]	0.008
結合角の平均二乗偏差(RMSD) [度]	1.764
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	39.970	1.067
分解能 [Å] (高)	1.030	1.030
Rmerge_l_obs	0.090	0.165
独立反射数	55335	3732
<I/σ(I)>	38.7	3.3
完全性 [%]	94.0	64.31
冗長性	11.9	10.4
CC(1/2)	0.998	0.897

結晶化条件

結晶ID	方法	pH	温度	溶液条件
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).