5JQ9

Yersinia pestis DHPS with pterine-sulfa conjugate Compound 16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	70.687, 49.897, 74.279
Unit cell angles	90.00, 89.78, 90.00

Refinement procedure

Resolution	37.139 - 2.101
R-factor	0.2252
Rwork	0.224
R-free	0.25370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tzn
RMSD bond length	0.003
RMSD bond angle	0.739
Data reduction software	XDS (March 1, 2015)
Data scaling software	Aimless (0.2.8)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.140	2.176
High resolution limit [Å]	2.101	2.101
Rmerge	0.105	2.109
Number of reflections	30517
<I/σ(I)>	10.34	0.75
Completeness [%]	99.9	98.85
Redundancy	4.6	4.6
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	100 mM MES (pH 6.5), 14% PEG 20,000