5OV6

Bacillus megaterium porphobilinogen deaminase D82N mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-08-02
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	48.990, 62.690, 91.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.890 - 1.870
R-factor	0.2122
Rwork	0.210
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mlv
RMSD bond length	0.003
RMSD bond angle	0.515
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.890	1.920
High resolution limit [Å]	1.870	1.870
Rmerge	0.069	0.541
Rmeas	0.082	0.655
Number of reflections	23650	1679
<I/σ(I)>	16.9	4
Completeness [%]	98.9	96.5
Redundancy	6.2	5.7
CC(1/2)	0.996	0.788

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