5BRW

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	41.914, 41.297, 72.127
Unit cell angles	90.00, 104.38, 90.00

Refinement procedure

Resolution	69.870 - 1.400
R-factor	0.1415
Rwork	0.139
R-free	0.19360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zp9
RMSD bond length	0.017
RMSD bond angle	1.835
Data reduction software	XDS
Data scaling software	Aimless (0.5.7)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.870	69.870	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.080	0.025	1.616
Rpim	0.037	0.011	0.765
Total number of observations	249894	1758	11317
Number of reflections	45248
<I/σ(I)>	12.4	51.1	1
Completeness [%]	96.0	98.6	93.8
Redundancy	5.5	5.6	5.2
CC(1/2)	0.999	0.999	0.384

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