4H6Q

Structure of oxidized Deinococcus radiodurans proline dehydrogenase complexed with L-tetrahydrofuroic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	200
Detector technology	PIXEL
Collection date	2012-07-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97920
Spacegroup name	P 21 21 21
Unit cell lengths	44.469, 95.462, 136.393
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.209 - 1.359
R-factor	0.1498
Rwork	0.148
R-free	0.18080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2g37
RMSD bond length	0.015
RMSD bond angle	1.754
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]	78.209	78.209	1.430
High resolution limit [Å]	1.359	4.300	1.359
Rmerge		0.023	0.431
Total number of observations		14110	65458
Number of reflections	124194
<I/σ(I)>	17.1	21.6	1.8
Completeness [%]	98.9	94.2	98.5
Redundancy	3.6	3.5	3.7

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, 0.1 mM Bis-tris, 400 mM TETRAHYDROFURAN-2-CARBOXYLIC ACID, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 295K