7KOS

1.50 Angstroms Resolution Crystal Structure of Putative Pterin Binding Protein PruR (Atu3496) from Agrobacterium fabrum str. C58

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	2019-06-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	80.462, 91.810, 99.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.040 - 1.500
R-factor	0.1525
Rwork	0.151
R-free	0.17230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kom
RMSD bond length	0.006
RMSD bond angle	1.435
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.046	0.796
Rmeas	0.051	0.875
Rpim	0.021	0.361
Number of reflections	118548	5876
<I/σ(I)>	31.3	2.4
Completeness [%]	99.9	100
Redundancy	5.8	5.8
CC(1/2)		0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	Protein: 12.5 mg/ml, 0.5M Sodium chloride, 0.01M Tris pH 8.3. Screen: Classics II (C3), 2.4M Sodium malonate pH 7.0 Cryo: 25% Sucrose, 1.2M Sodium malonate pH 7.0