4UAU

Crystal structure of CbbY (mutant D10N) from Rhodobacter sphaeroides in complex with Xylulose-(1,5)bisphosphate, crystal form II

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-07
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97639
Spacegroup name	P 21 21 21
Unit cell lengths	51.288, 69.767, 125.793
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.450
R-factor	0.1802
Rwork	0.178
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uar
RMSD bond length	0.012
RMSD bond angle	1.403
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP (10.2.35)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.715	47.492	1.530
High resolution limit [Å]	1.450	4.590	1.450
Rmerge		0.022	0.710
Rmeas	0.071
Rpim	0.028	0.010	0.353
Total number of observations	502549	17322	52122
Number of reflections	80244
<I/σ(I)>	17	56.2	2
Completeness [%]	99.2	99.9	94.8
Redundancy	6.3	6.2	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	25 % PEG-1000, 0.1 M MES-NaOH pH 6.5