6SYN

Crystal structure of Y. pestis penicillin-binding protein 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2017-01-16
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 2 21 21
Unit cell lengths	40.860, 104.950, 110.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.000 - 2.630
R-factor	0.2118
Rwork	0.208
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bjp
RMSD bond length	0.003
RMSD bond angle	1.388
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.000	2.740
High resolution limit [Å]	2.630	2.630
Rmerge	0.122	0.234
Rmeas	0.153	0.312
Rpim	0.097	0.203
Number of reflections	14613	1663
<I/σ(I)>	7.8	3.9
Completeness [%]	98.7	93.8
Redundancy	3.9	3.1
CC(1/2)	0.971	0.652

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	0.2 uL of protein (in 20 mM Tris-HCl pH 7.5 150 mM NaCl and 2 mM carbenicillin) at 6.7 mg/ml and 0.2 uL of precipitant (0.2 M magnesium acetate, 0.1 M sodium cacodylate pH 6.5 and 20% PEG 8000)