5MYP

Structure of apo-TbALDH3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-16
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	87.717, 63.950, 91.746
Unit cell angles	90.00, 98.64, 90.00

Refinement procedure

Resolution	22.900 - 1.950
R-factor	0.20133
Rwork	0.200
R-free	0.22327
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	homology model
RMSD bond length	0.007
RMSD bond angle	1.099
Data reduction software	XDS
Data scaling software	Aimless (6.5.013)
Phasing software	PHASER (6.5.013)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.700	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.099	0.213
Number of reflections	72557	4318
<I/σ(I)>	10.1	3.8
Completeness [%]	99.4	95.9
Redundancy	4.9	3.5
CC(1/2)	0.993	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293.15	100 mM Bis-Tris pH 5.5, 0.2 M LiSO4, 25% PEG3350