5BRV

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	42.230, 41.544, 72.130
Unit cell angles	90.00, 104.11, 90.00

Refinement procedure

Resolution	69.960 - 1.600
R-factor	0.1871
Rwork	0.185
R-free	0.22960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zp9
RMSD bond length	0.017
RMSD bond angle	1.879
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]	69.960	69.960	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.105	0.052	1.078
Rpim	0.052	0.025	0.554
Total number of observations	138512	1067	3192
Number of reflections	27511
<I/σ(I)>	9.5	25.7	1.3
Completeness [%]	85.6	98.2	45
Redundancy	5	4.9	4.5
CC(1/2)	0.997	0.996	0.431

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