4Q72

Crystal Structure of Bradyrhizobium japonicum Proline Utilization A (PutA) Mutant D779Y

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	2011-05-15
Detector	NOIR-1
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	167.110, 195.990, 108.700
Unit cell angles	90.00, 121.44, 90.00

Refinement procedure

Resolution	31.986 - 2.300
R-factor	0.2173
Rwork	0.215
R-free	0.25140
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3haz
RMSD bond length	0.008
RMSD bond angle	1.107
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	115.296	31.986	2.420
High resolution limit [Å]	2.088	7.270	2.300
Rmerge		0.072	0.515
Total number of observations		16000	69165
Number of reflections	130815
<I/σ(I)>	8.1	6.5	1.4
Completeness [%]	99.3	98.7	98.8
Redundancy	3.8	3.8	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	2.0 M AMMONIUM SULFATE, 0.1 M TRIS, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K