4K57

Structure of Thermus thermophilus 1-pyrroline-5-carboxylate dehydrogenase R100A mutant

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	2012-08-10
Detector	NOIR-1
Wavelength(s)	1.000
Spacegroup name	H 3
Unit cell lengths	102.729, 102.729, 279.509
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.333 - 1.537
R-factor	0.1693
Rwork	0.168
R-free	0.18510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bhq
RMSD bond length	0.006
RMSD bond angle	1.039
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.333	47.333	1.620
High resolution limit [Å]	1.537	4.860	1.537
Rmerge		0.026	0.461
Total number of observations		28435	52347
Number of reflections	158507
<I/σ(I)>	20.7	21.5	1.5
Completeness [%]	96.8	99.8	78.5
Redundancy	5.3	5.5	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.2	295	0.05 M citrate, 45% MPD, pH 5.2, VAPOR DIFFUSION, SITTING DROP, temperature 295K