7OFW

Nontypeable Haemophillus influenzae SapA in complex with heme

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	2014-09-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97625
Spacegroup name	P 4 21 2
Unit cell lengths	142.730, 142.730, 60.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.470 - 3.150
R-factor	0.2441
Rwork	0.242
R-free	0.28160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m8u
RMSD bond length	0.007
RMSD bond angle	1.338
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (7.04.09)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.470	71.470	3.230
High resolution limit [Å]	3.150	14.090	3.150
Rmerge	0.122	0.042	0.979
Rmeas	0.135	0.047	1.082
Total number of observations	116432
Number of reflections	11352	241	1565
<I/σ(I)>	16.9	32.18	2.38
Completeness [%]	99.9	99.2	99.9
Redundancy	5.617	4.892	5.599
CC(1/2)	0.997	0.998	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	22% (w/v) PEG 3350, 0.25 M NaBr, 0.1 M Bis-Tris Propane pH 7.5