5BRU

Catalytic Improvement of an Artificial Metalloenzyme by Computational Design

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.30510
Spacegroup name	P 1 21 1
Unit cell lengths	42.308, 41.689, 72.343
Unit cell angles	90.00, 104.26, 90.00

Refinement procedure

Resolution	70.110 - 1.600
R-factor	0.14008
Rwork	0.137
R-free	0.19358
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zp9
RMSD bond length	0.017
RMSD bond angle	1.838
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.110	70.110	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.096	0.052	0.719
Rpim	0.048	0.026	0.401
Total number of observations	137882	1054	3303
Number of reflections	29218
<I/σ(I)>	11.6	25.7	2.1
Completeness [%]	90.3	99	55.4
Redundancy	4.7	4.7	3.8
CC(1/2)	0.996	0.996	0.482

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.9	298	2.6 M ammonium sulfate, 50 mM Tris-HCl