5AN7

Structure of the engineered retro-aldolase RA95.5-8F with a bound 1,3-diketone inhibitor

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	2015-02-03
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 2
Unit cell lengths	75.110, 84.430, 37.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.600 - 1.100
R-factor	0.1362
R-free	0.18770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4a2r
RMSD bond length	0.014
RMSD bond angle	2.377
Phasing software	PHASER
Refinement software	SHELXL

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.640	1.170
High resolution limit [Å]	1.100	1.100
Rmerge	0.060
Number of reflections	167220
<I/σ(I)>	8.65	0.89
Completeness [%]	89.2	44.3
Redundancy	3.07

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.5	293	0.1M HEPES, 0.8M SODIUM PHOSPHATE, 0.8M POTASSIUM PHOSPHATE, PH 4.5, 20 DEGREES CELSIUS