5EC6

The apo crystal structure of haemoglobin receptor HpuA from Kingella denitrificans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-08-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.008
Spacegroup name	P 43 21 2
Unit cell lengths	102.470, 102.470, 77.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.457 - 1.600
R-factor	0.1719
Rwork	0.171
R-free	0.19600
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.608
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	autoSHARP
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.457	26.418	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge		0.058	0.853
Rmeas	0.107
Rpim	0.032	0.019	0.262
Total number of observations	622672	20576	89805
Number of reflections	54716
<I/σ(I)>	12.6	25.9	2.8
Completeness [%]	100.0	99.3	100
Redundancy	11.4	10.7	11.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	277	100 mM imidazole, 150 mM lithium sulfate, 6% Peg 3000
1	VAPOR DIFFUSION, HANGING DROP	7.8	277	100 mM imidazole, 150 mM lithium sulfate, 6% Peg 3000