4UAT

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

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 1 21 1
Unit cell lengths	35.419, 51.468, 122.083
Unit cell angles	90.00, 94.06, 90.00

Refinement procedure

Resolution	30.000 - 1.300
R-factor	0.1235
Rwork	0.121
R-free	0.16850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uar
RMSD bond length	0.021
RMSD bond angle	2.049
Data reduction software	XSCALE
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]	121.776	40.592	1.370
High resolution limit [Å]	1.300	4.110	1.300
Rmerge		0.026	0.839
Rmeas	0.074
Rpim	0.033	0.012	0.451
Total number of observations	506407	18634	63459
Number of reflections	107256
<I/σ(I)>	13.2	50.7	1.9
Completeness [%]	99.5	99.8	97.4
Redundancy	4.7	5.2	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	25 % PEG-550MME, 0.1 M MES-NaOH pH 6.5