7CD0

Crystal structure of the 2-iodoporphobilinogen-bound ES2 intermediate form of human hydroxymethylbilane synthase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.5
Spacegroup name	P 21 21 21
Unit cell lengths	81.416, 81.366, 108.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.250 - 2.310
R-factor	0.2296
Rwork	0.227
R-free	0.27650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ecr
RMSD bond length	0.006
RMSD bond angle	1.011
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.250	2.450
High resolution limit [Å]	2.310	2.310
Number of reflections	32296	9341
<I/σ(I)>	5.48	1.46
Completeness [%]	97.4	94.2
Redundancy	3.4	3.2
CC(1/2)	0.994	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	293	PEG 3350, diammonium hydrogen citrate, dithiothreitol