2W7G

Crystal structure of Y51FbsSHMT L-allo-Threonine extrnal 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	60.930, 106.280, 57.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.400 - 1.920
R-factor	0.17
Rwork	0.168
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kl1
RMSD bond length	0.013
RMSD bond angle	1.354
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	1.990
High resolution limit [Å]	1.920	1.920
Rmerge	0.090	0.480
Number of reflections	28280
<I/σ(I)>	13.6	3.2
Completeness [%]	98.0	99.5
Redundancy	32

Crystallization Conditions

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