7KP2

High Resolution Crystal Structure of Putative Pterin Binding Protein (PruR) from Vibrio cholerae O1 biovar El Tor str. N16961 in Complex with Neopterin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2019-07-24
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	33.488, 54.616, 33.448
Unit cell angles	90.00, 91.50, 90.00

Refinement procedure

Resolution	21.480 - 1.030
R-factor	0.1286
Rwork	0.128
R-free	0.14670
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	1.271
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	1.050
High resolution limit [Å]	1.030	1.030
Rmerge	0.092	0.764
Rmeas	0.105	0.867
Rpim	0.049	0.404
Number of reflections	57114	2778
<I/σ(I)>	22.1	3.2
Completeness [%]	96.5	93.4
Redundancy	4.6	4.3
CC(1/2)		0.719

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	292	Protein: 8.8 mg/ml, 0.01M Tris pH 8.3, 2mM Neopterin; Screen: Classics II (D11), 0.1M Bis-Tris pH 6.5, 28% (w/v) PEG 2000 MME