2V1K

Crystal structure of ferrous deoxymyoglobin at pH 6.8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM1A
Synchrotron site	ESRF
Beamline	BM1A
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2004-07-10
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	62.900, 28.750, 35.440
Unit cell angles	90.00, 105.72, 90.00

Refinement procedure

Resolution	26.780 - 1.250
R-factor	0.136
Rwork	0.134
R-free	0.16400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gjn
RMSD bond length	0.005
RMSD bond angle	0.979
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.900	1.320
High resolution limit [Å]	1.250	1.250
Rmerge	0.050	0.180
Number of reflections	33121
<I/σ(I)>	2.34	4.18
Completeness [%]	97.1	95.5
Redundancy	2.62	2.27

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.8		BATCH METHOD: 6-12 MG/ML MYOGLOBIN, 80-85% OF THE CRYSTALLIZATION STOCK-SOLUTION (3.9 M AMMONIUM SULPHATE, 0.1 M MOPS AND 5-10% OF GLYCEROL PH 6.8)