5EE4

The crystal structure of HpuA from Kingella denitrificans in complex with human haemoglobin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-06
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.92
Spacegroup name	P 1 21 1
Unit cell lengths	54.790, 87.210, 124.320
Unit cell angles	90.00, 98.13, 90.00

Refinement procedure

Resolution	123.070 - 2.300
R-factor	0.2041
Rwork	0.202
R-free	0.24430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ec6 1hho
RMSD bond length	0.013
RMSD bond angle	1.504
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	123.071	41.101	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge		0.049	0.818
Rmeas	0.191
Rpim	0.075	0.020	0.353
Total number of observations	322547	10627	46199
Number of reflections	49897
<I/σ(I)>	8.6	25.8	2.1
Completeness [%]	96.9	95	97.8
Redundancy	6.5	6.6	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	277	100 mM Hepes, 18 % Peg 4,000, 10 % Isopropanol