3E5I

Carbonmonoxy Sperm Whale Myoglobin at 120 K: Laser off

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW14A
Synchrotron site	Photon Factory
Beamline	AR-NW14A
Temperature [K]	120
Detector technology	CCD
Collection date	2007-05-26
Detector	MAR CCD 165 mm
Wavelength(s)	0.827
Spacegroup name	P 1 21 1
Unit cell lengths	34.536, 30.847, 63.897
Unit cell angles	90.00, 105.65, 90.00

Refinement procedure

Resolution	20.060 - 1.220
R-factor	0.156
Rwork	0.153
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mbc
RMSD bond length	0.027
RMSD bond angle	2.179
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.250
High resolution limit [Å]	1.210	2.610	1.210
Rmerge	0.039	0.019	0.494
Number of reflections	33220
<I/σ(I)>	9.5
Completeness [%]	83.5	95.5	40.4
Redundancy	3.2	3.6	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	batch	6	293	2.4M Ammonium sulfate, 10mM TrisHCl, 100mM Sodium phosphate, pH 6.0, batch, temperature 293K