5OV4

Bacillus megaterium porphobilinogen deaminase D82A 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	49.092, 62.487, 91.391
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.564 - 2.692
R-factor	0.2108
Rwork	0.209
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mlv
RMSD bond length	0.002
RMSD bond angle	0.479
Data reduction software	XDS
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.564	2.760
High resolution limit [Å]	2.690	2.690
Rmerge	0.128	0.483
Rmeas	0.151	0.585
Number of reflections	8221	579
<I/σ(I)>	11.8	3.2
Completeness [%]	99.6	97.4
Redundancy	6.4	5.6
CC(1/2)	0.990	0.797

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