4Q71

Crystal Structure of Bradyrhizobium japonicum Proline Utilization A (PutA) Mutant D779W

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	2011-10-08
Detector	NOIR-1
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	166.880, 195.310, 108.790
Unit cell angles	90.00, 121.59, 90.00

Refinement procedure

Resolution	31.908 - 2.200
R-factor	0.2095
Rwork	0.208
R-free	0.24090
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3haz
RMSD bond length	0.008
RMSD bond angle	1.102
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.908	31.913	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge		0.064	0.464
Total number of observations		18090	71741
Number of reflections	149604
<I/σ(I)>	6.8	8.3	1.4
Completeness [%]	99.9	99	99.3
Redundancy	3.7	3.8	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	1.8M AMMONIUM SULFATE, 0.1 M TRIS, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K