5OV5

Bacillus megaterium porphobilinogen deaminase D82E mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	49.160, 62.700, 91.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.340 - 1.810
R-factor	0.1957
Rwork	0.194
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mlv
RMSD bond length	0.007
RMSD bond angle	0.971
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.830	1.860
High resolution limit [Å]	1.810	1.810
Rmerge	0.048	0.629
Rmeas	0.053	0.697
Number of reflections	26586	1907
<I/σ(I)>	20.7	2.6
Completeness [%]	99.9	100
Redundancy	6.7	5.8
CC(1/2)	1.000	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.7	294	0.2 M ammonium acetate, 0.1 M sodium acetate pH 3.7, 25% PEG 4000