2VIA

Crystal structure of S172AbsSHMT L-Serine external aldimine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 21 21 2
Unit cell lengths	60.986, 106.283, 57.076
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.420 - 1.670
R-factor	0.179
Rwork	0.178
R-free	0.20900
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1kl1
RMSD bond length	0.008
RMSD bond angle	1.141
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.720
High resolution limit [Å]	1.660	1.660
Rmerge	0.060	0.260
Number of reflections	40694
<I/σ(I)>	20.8	5.4
Completeness [%]	91.6	79.2
Redundancy	8.9	8.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		50% MPD, 0.1 M HEPES PH7.5, 0.2MM EDTA, 5 MM 2-MERCAPTOETHANOL, 10 MM L-SER