4BMW

Crystal structure of the Streptomyces reticuli HbpS E78D, E81D double mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-02
Detector	DECTRIS PILATUS 6M
Spacegroup name	I 4 2 2
Unit cell lengths	77.390, 77.390, 79.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.723 - 1.990
R-factor	0.1849
Rwork	0.182
R-free	0.23440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fpv
RMSD bond length	0.004
RMSD bond angle	0.827
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.040
High resolution limit [Å]	1.990	1.990
Rmerge	0.100	0.870
Number of reflections	8579
<I/σ(I)>	11	1.84
Completeness [%]	99.5	99.7
Redundancy	5.6	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.3		20% (W/V) POLYETHYLENE GLYCOL 3350 AND 0.2 M TRI-POTASSIUM CITRATE, pH 8.3