4XZD

Crystal Structure of Wild-type HasA from Yersinia pseudotuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-10
Detector	RAYONIX MX225HE
Wavelength(s)	0.9300
Spacegroup name	P 1 21 1
Unit cell lengths	48.740, 53.250, 82.580
Unit cell angles	90.00, 99.95, 90.00

Refinement procedure

Resolution	35.656 - 1.700
R-factor	0.1772
Rwork	0.175
R-free	0.22120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dk0
RMSD bond length	0.014
RMSD bond angle	1.648
Data reduction software	SCALA (3.3.21)
Phasing software	MOLREP (11.0.05)
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.338	35.656	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.052	0.555
Rmeas	0.129
Rpim	0.068	0.032	0.341
Total number of observations	162443	5454	23891
Number of reflections	45941
<I/σ(I)>	8.1	17.3	2.5
Completeness [%]	99.7	99.7	99.7
Redundancy	3.5	3.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1 M Tris HCl, 1.1 M Na-citrate, 1.5% 1,6-hexandiol