4ATQ

GABA-transaminase A1R958 in complex with external aldimine PLP-GABA adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	120
Detector technology	CCD
Collection date	2012-02-12
Detector	ADSC CCD
Spacegroup name	P 21 21 2
Unit cell lengths	176.710, 292.830, 105.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	90.870 - 2.750
R-factor	0.20407
Rwork	0.202
R-free	0.24803
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4atp
RMSD bond length	0.011
RMSD bond angle	1.451
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0119)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	97.610	2.820
High resolution limit [Å]	2.750	2.750
Rmerge	0.120	0.740
Number of reflections	136067
<I/σ(I)>	14.3	2.6
Completeness [%]	100.0	100
Redundancy	7.4	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		28% (W/V) PEG3350, 0.2M AMMONIUM ACETATE, 1MM PLP, 3% (V/V) DIOXANE, 10 MM GABA, 100 MM BIS-TRIS PROPANE PH 7.5, PROTEIN AT 10 MG PER ML.