9BBO

Proline utilization A complexed with the product L-glutamate in the aldehyde dehydrogenase active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97919
Spacegroup name	P 1 21 1
Unit cell lengths	101.377, 102.435, 127.598
Unit cell angles	90.00, 106.38, 90.00

Refinement procedure

Resolution	51.770 - 1.500
R-factor	0.1705
Rwork	0.169
R-free	0.19080
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.850
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.21rc1_5156: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.430	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.082	0.783
Rmeas	0.089	0.911
Rpim	0.033	0.459
Total number of observations	2347695	74652
Number of reflections	386803	19361
<I/σ(I)>	17.5	1.9
Completeness [%]	97.2
Redundancy	6.1	3.9
CC(1/2)	0.998	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	0.1 M HEPES AT PH 7.5, 0.1 M AMMONIUM SULFATE, 0.1 M LITHIUM SULFATE MONOHYDRATE, 50 MM MGCL2, AND 25% (W/V) PEG 3350; crystal soaked in 325 mM L-glutamate