4NMB

Crystal structure of proline utilization A (PutA) from Geobacter sulfurreducens PCA in complex with L-lactate

Replaces:  4F9I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-24
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	95.648, 152.063, 175.133
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	114.821 - 2.198
R-factor	0.1819
Rwork	0.180
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nmc
RMSD bond length	0.008
RMSD bond angle	1.047
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHENIX
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	114.821	175.133	2.320
High resolution limit [Å]	2.198	6.950	2.198
Rmerge		0.023	0.716
Total number of observations		18477	70119
Number of reflections	129595
<I/σ(I)>	13	24.7	0.9
Completeness [%]	99.5	99	97
Redundancy	4.3	4.2	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	298	23% PEG400, 0.1 M MES, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 298K