6D43

CHARACTERIZATION OF HUMAN TRIOSEPHOSPHATE ISOMERASE S-NITROSYLATION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-09
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.4586
Spacegroup name	P 21 21 21
Unit cell lengths	64.920, 73.980, 93.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.090 - 2.040
R-factor	0.20444
Rwork	0.202
R-free	0.25630
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2jk2
RMSD bond length	0.008
RMSD bond angle	1.283
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.17)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.090	2.090
High resolution limit [Å]	2.040	2.040
Rmerge	0.126	0.301
Rmeas	0.145	0.346
Rpim	0.068	0.163
Number of reflections	27988	1904
<I/σ(I)>	8.2
Completeness [%]	95.2	89.7
Redundancy	4.7	4.5
CC(1/2)	0.919	0.567

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		283	0.1 M HEPES pH 7.5, 20% PEG 4000, and 10% 2-propanol