6O4D

Structure of ALDH7A1 mutant W175A complexed with L-pipecolic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2017-04-03
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	155.775, 161.975, 159.044
Unit cell angles	90.00, 94.88, 90.00

Refinement procedure

Resolution	57.962 - 1.880
R-factor	0.1744
Rwork	0.172
R-free	0.21520
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4zul
RMSD bond length	0.006
RMSD bond angle	0.767
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.900	62.900	1.910
High resolution limit [Å]	1.880	10.300	1.880
Rmerge	0.063	0.022	0.590
Rmeas	0.074	0.026	0.712
Rpim	0.039	0.014	0.393
Total number of observations	1137039	6919	50415
Number of reflections	316551	1914	15697
<I/σ(I)>	14	37.5	1.8
Completeness [%]	99.6	95.7	99.8
Redundancy	3.6	3.6	3.2
CC(1/2)	0.998	0.999	0.733

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	0.1 M MgCl2, 0.1 M Tris pH 7.2, 0.1 M sodium acetate trihydrate, 20% (w/v) PEG 4000