6YAG

Crystal structure of PnrA from S. pneumoniae in complex with thymidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979336
Spacegroup name	C 2 2 21
Unit cell lengths	78.966, 303.818, 128.417
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.210 - 2.550
R-factor	0.2108
Rwork	0.208
R-free	0.25510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fqw
RMSD bond length	0.007
RMSD bond angle	1.495
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.210	2.630
High resolution limit [Å]	2.550	2.550
Rpim	0.160	0.710
Number of reflections	50223	4624
<I/σ(I)>	5.1	1.5
Completeness [%]	99.2
Redundancy	7.2
CC(1/2)	0.960	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	28% PEG 600, 0.2 M calcium acetate and 0.1 M sodium cacodylate (pH 6.5)