5M6R

Human porphobilinogen deaminase in complex with reaction intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.972422
Spacegroup name	P 1 21 1
Unit cell lengths	68.910, 81.200, 79.690
Unit cell angles	90.00, 93.01, 90.00

Refinement procedure

Resolution	56.840 - 2.730
R-factor	0.2
Rwork	0.197
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ecr
RMSD bond length	0.010
RMSD bond angle	1.140
Data reduction software	XDS (VERSION May 1, 2016)
Data scaling software	Aimless (version 0.5.23)
Phasing software	MOLREP
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.200	2.780
High resolution limit [Å]	2.730	2.730
Rmerge	0.194	1.377
Number of reflections	22971
<I/σ(I)>	11.7	1.2
Completeness [%]	97.7	65.7
Redundancy	9.2	3.8
CC(1/2)	0.996	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	294	0.1 M Na HEPES pH 7.2, 0.9 M Na dihydrogen phosphate/0.9 M K dihydrogen phosphate