5ZTE

Crystal structure of PrxA C119S mutant from Arabidopsis thaliana

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9788
Spacegroup name	C 1 2 1
Unit cell lengths	124.212, 216.189, 98.449
Unit cell angles	90.00, 101.47, 90.00

Refinement procedure

Resolution	40.744 - 2.600
R-factor	0.1985
Rwork	0.196
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qpm
RMSD bond length	0.006
RMSD bond angle	0.814
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MoRDa
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.127	0.051	0.972
Rmeas	0.148	0.059	1.142
Rpim	0.074	0.029	0.589
Number of reflections	74467	7596	7281
<I/σ(I)>	7.2
Completeness [%]	95.9	96.6	94.1
Redundancy	3.7	3.7	3.4
CC(1/2)		0.998	0.662

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	0.24 M lithium sulfate, 0.1 M Tris-HCl pH 8.5, 26%(w/v) PEG 4000