3ITG

Structure the proline utilization A proline dehydrogenase domain (PutA86-630) inactivated with N-propargylglycine

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	2007-03-01
Detector	NOIR-1
Wavelength(s)	1.00000
Spacegroup name	I 21 21 21
Unit cell lengths	127.480, 133.360, 133.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.748 - 2.150
R-factor	0.195
Rwork	0.193
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tiw
RMSD bond length	0.006
RMSD bond angle	0.982
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.409	31.470	2.270
High resolution limit [Å]	2.150	6.800	2.150
Rmerge	0.094	0.031	0.489
Total number of observations		7873	29593
Number of reflections	60418
<I/σ(I)>	10.3	11.3	1.4
Completeness [%]	97.9	90.2	98.9
Redundancy	4	4.2	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	The reservoir contained three parts of reagent A and one part of reagent B. Reagent A consists of 26% (w/v) PEG 5000 MME, 0.15 M ammonium sulfate, and 0.1 M MES at pH 5.8. Reagent B consists of 0.2 M MgCl2, 0.1 M Bis-Tris, 25% (w/v) PEG 3350, pH 5.5, VAPOR DIFFUSION, temperature 298K