4WXZ

PdxS (G. stearothermophilus) co-crystallized with R5P

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 31 2 1
Unit cell lengths	179.785, 179.785, 104.568
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.700
R-factor	0.2185
Rwork	0.216
R-free	0.25870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1znn
RMSD bond length	0.009
RMSD bond angle	1.289
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.700	5.810	2.700
Rmerge	0.123	0.056	0.800
Total number of observations	611844
Number of reflections	104026
<I/σ(I)>	8.7
Completeness [%]	100.0	99.8	100
Redundancy	5.9	5.9	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	PEG 8000, Na cacodylate, lithium citrate