7RKB

Crystal Structure of Putative Pterin Binding Protein (PruR) from Klebsiella pneumoniae in Complex with Neopterin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-E
Synchrotron site	APS
Beamline	21-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-05
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 41 21 2
Unit cell lengths	83.521, 83.521, 45.884
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.530 - 2.500
R-factor	0.1928
Rwork	0.188
R-free	0.23270
Structure solution method	SAD
RMSD bond length	0.003
RMSD bond angle	1.140
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.157	1.675
Rmeas	0.163
Rpim	0.045	0.461
Number of reflections	5990	298
<I/σ(I)>	20.1	2.2
Completeness [%]	100.0	100
Redundancy	13.7	14.2
CC(1/2)	1.000	0.709

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	292	8.0 mg/mL protein in 0.5 M sodium chloride, 0.01 M Tris, pH 8.3, 2 mM Neopterin against Classics II screen G5 (0.2 M lithium sulfate, 0.1 M Tris, pH 8.5, 25% w/v PEG3350)