4UAS

Crystal structure of CbbY from Rhodobacter sphaeroides in complex with phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-05-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99987
Spacegroup name	P 21 21 21
Unit cell lengths	51.805, 70.885, 125.433
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.200
R-factor	0.1367
Rwork	0.135
R-free	0.17340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uar
RMSD bond length	0.020
RMSD bond angle	1.967
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP (10.2.35)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.971	46.971	1.260
High resolution limit [Å]	1.200	3.780	1.200
Rmerge		0.026	0.612
Rmeas	0.054
Rpim	0.025	0.014	0.340
Total number of observations	613035	21093	74193
Number of reflections	142564
<I/σ(I)>	12.2	39.4	2.1
Completeness [%]	97.8	99.4	91.2
Redundancy	4.3	4.3	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	10 mM fructose-1,6-bisphosphate, 22 % PEG-6000 and 0.1 M MES-HCl pH 6.0