6NEE

Crystal structure of a reconstructed ancestor of Triosephosphate isomerase from eukaryotes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	103
Detector technology	IMAGE PLATE
Collection date	2016-04-29
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 1
Unit cell lengths	43.020, 48.772, 71.205
Unit cell angles	91.28, 100.14, 118.65

Refinement procedure

Resolution	38.423 - 1.900
R-factor	0.1646
Rwork	0.163
R-free	0.20170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2i9e
RMSD bond length	0.010
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((dev_3290: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.472	1.968
High resolution limit [Å]	1.900	1.900
Rmerge	0.071	0.454
Number of reflections	37060	2648
<I/σ(I)>	12.3	3
Completeness [%]	95.0	91.4
Redundancy	3.9	3.9
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.1M HEPS pH 7.5, 20% PEG 8000. Protein concentration 6 mg/mL in 10 mM Triethanolamine pH 7.6, 1 mM EDTA, 1 mM DTT, 50 mM NaCl, 10 mM PGH