4FF7

Structure of C126S mutant of Saccharomyces cerevisiae triosephosphate isomerase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2007-04-27
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	46.923, 61.439, 160.236
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.490 - 1.860
R-factor	0.1774
Rwork	0.176
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ypi
RMSD bond length	0.010
RMSD bond angle	1.279
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1049))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.490	2.950	1.960
High resolution limit [Å]	1.860	2.640	1.860
Rmerge	0.106
Number of reflections	39548
<I/σ(I)>	11.4
Completeness [%]	99.7	100	98.6
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	291	Ammonium sulfate 2.2 M, 0.01 M cobaltous chloride hexahydrate in 0.01 M MES, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 291K