3E2S

Crystal Structure Reduced PutA86-630 Mutant Y540S Complexed with L-proline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-18
Detector	NOIR-1
Wavelength(s)	1.000
Spacegroup name	I 2 2 2
Unit cell lengths	73.062, 140.931, 145.338
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.671 - 2.000
R-factor	0.215
Rwork	0.214
R-free	0.25100
RMSD bond length	0.007
RMSD bond angle	1.043
Data scaling software	SCALA
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.756	27.660	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.076	0.036	0.367
Total number of observations		7259	31254
Number of reflections	50978
<I/σ(I)>		13.8	1.9
Completeness [%]	99.9	98.5	100
Redundancy	4.4	4.2	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	100 mM citrate buffer pH 5.8-6.0, 15-18 % PEG 3350, vapor diffusion, temperature 298K