4F72

Crystal structure of had family enzyme bt-2542 (target efi-501088) from Bacteroides thetaiotaomicron, asp12ala mutant, complex with magnesium and inorganic phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-22
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	55.156, 78.634, 117.292
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.400
R-factor	0.22456
Rwork	0.222
R-free	0.29630
Structure solution method	MR
Starting model (for MR)	4dcc
RMSD bond length	0.006
RMSD bond angle	0.950
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.000	2.440
High resolution limit [Å]	2.400	2.400
Number of reflections	20508
<I/σ(I)>	8.7	1.7
Completeness [%]	99.1	99.2
Redundancy	6.9	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	294	0.2M MAGNESIUM FORMATE, PH 5.9, 20% PEG3350, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K