4H6R

Structure of reduced Deinococcus radiodurans proline dehydrogenase

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]	200
Detector technology	CCD
Collection date	2012-08-11
Detector	NOIR-1
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	43.352, 95.688, 135.964
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.959 - 1.750
R-factor	0.184
Rwork	0.182
R-free	0.21270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2g37
RMSD bond length	0.013
RMSD bond angle	1.453
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.844	47.844	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge		0.019	0.837
Total number of observations		13376	58357
Number of reflections	58089
<I/σ(I)>	22.1	28.3	0.9
Completeness [%]	100.0	99.8	100
Redundancy	7.2	6.6	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	295	0.2 M magnesium chloride, 25% (w/v) PEG3350, and 0.1 mM Bis-tris, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 295K