5V3V

Crystal Structure of the Group II Truncated Hemoglobin from Bacillus Anthracis: Tyr26Ala Mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-12-03
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	C 2 2 21
Unit cell lengths	49.449, 122.303, 111.494
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.844 - 2.140
R-factor	0.2135
Rwork	0.211
R-free	0.23220
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.007
Data reduction software	d*TREK (9.9.8.9 W9RSSI)
Data scaling software	d*TREK
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.844	45.810	2.230
High resolution limit [Å]	2.140	4.630	2.150
Rmerge	0.072	0.058	0.310
Number of reflections	17139
<I/σ(I)>	7.9	25	2.1
Completeness [%]	90.3	83.4	92.6
Redundancy	2.15	2.24	2.09

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	2.5 M Ammonium sulphate