6NUP

Structure of thioredoxin (trxA) from Rickettsia prowazekii str. Madrid E.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2019-01-30
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	32.740, 45.160, 60.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.281 - 1.600
R-factor	0.1672
Rwork	0.163
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yj7A as per Morda
RMSD bond length	0.008
RMSD bond angle	0.978
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX ((dev_3374))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.281	36.281	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.064	0.043	0.406
Rmeas	0.066	0.044	0.450
Total number of observations	192503
Number of reflections	12337	173	835
<I/σ(I)>	27.99	72.08	3.66
Completeness [%]	99.1	100	91.5
Redundancy	15.604	22.046	5.186
CC(1/2)	1.000	1.000	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	Rigaku Reagents Precipitant Synergy screen, condition #64: 25% PEG 3350, 15% Propanol-2, 100mM Ammonium-citrate tribasic / citric acid pH 4.5: RiprA.00029.a.A1.PB00094 at 2mg/ml: cryo: direct: puck uwk6-15