6T3E

Structure of Thermococcus litoralis Delta(1)-pyrroline-2-carboxylate reductase in complex with NADH and L-proline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-04
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.976
Spacegroup name	P 1 21 1
Unit cell lengths	82.688, 51.509, 92.290
Unit cell angles	90.00, 115.91, 90.00

Refinement procedure

Resolution	43.770 - 2.600
R-factor	0.1913
Rwork	0.189
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1omo
RMSD bond length	0.007
RMSD bond angle	0.909
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.800	2.740
High resolution limit [Å]	2.600	2.600
Rmerge	0.200	0.800
Rpim	0.120	0.440
Number of reflections	20334	2015
<I/σ(I)>	11.05	2.64
Completeness [%]	94.3	95.8
Redundancy	4.6	4.5
CC(1/2)	0.930	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.8	293	0.2 M Potassium nitrate pH=6.8, 20% w/v Polyethylene glycol 3,350