6W80

Crystal structure of Glutamate-1-semialdehyde 2,1-aminomutase from Stenotrophomonas maltophilia K279a in complex with PLP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-03-12
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 65 2 2
Unit cell lengths	60.280, 60.280, 367.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.470 - 1.400
R-factor	0.1355
Rwork	0.134
R-free	0.18140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i92 chain A as per MORDA
RMSD bond length	0.008
RMSD bond angle	1.032
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.059	0.037	0.625
Rmeas	0.062	0.040	0.659
Number of reflections	79730	1016	5800
<I/σ(I)>	20.26	35.57	3.31
Completeness [%]	99.8	87.3	100
Redundancy	10.338	7.042	9.928
CC(1/2)	0.999	0.998	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	13.4 mg/mL StmaA.01026.c.B1.PW38743 + 2 mM PLP + 2 mM alanine against Molecular Dimensions Morpheus screen, condition g9 (10% w/V PEG20000, 20% V/V PEG550 MME, 20 mM sodium formate, 20 mM ammonium acetate, 20 mM trisodium citrate, 20 mM sodium potassium l-tartrate, 20 mM sodium oxamate, 100 mM Bicine/Trizma base, pH 8.5), direct cryoprotection, tray: 313929g9, puck jxa1-2