5EE2

The crystal structure of the C-terminal beta-barrel of HpuA from Neisseria gonorrhoeae

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	2014-03-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97949
Spacegroup name	H 3
Unit cell lengths	61.920, 61.920, 92.241
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.360 - 1.950
R-factor	0.1808
Rwork	0.178
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5EC6 residues 168-322
RMSD bond length	0.011
RMSD bond angle	1.384
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.360	30.960	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge		0.035	0.540
Rmeas	0.096
Rpim	0.047	0.020	0.314
Total number of observations	38137	1219	5362
Number of reflections	9586
<I/σ(I)>	9.1	20.6	2.3
Completeness [%]	99.8	98.5	99.9
Redundancy	4	4	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	291	100 mM Hepes, 1.6 M ammonium sulfate, 0.8 % Peg 400, 200 mM sodium thiocyanate