4POD

Structure of Triosephosphate Isomerase I170V mutant human enzyme.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-23
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	63.659, 70.729, 91.749
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.488 - 1.990
R-factor	0.1722
Rwork	0.170
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4poc
RMSD bond length	0.004
RMSD bond angle	0.779
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.488	40.000	2.030
High resolution limit [Å]	1.990	5.420	2.000
Rmerge	0.139	0.074	0.474
Number of reflections	27738
<I/σ(I)>	6.6
Completeness [%]	95.9	99.4	67.4
Redundancy	4.8	5.3	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	34% PEG 2000 MME, 0.05 KBr, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K