3MU0

Comparison of the character and the speed of X-ray-induced structural changes of porcine pancreatic elastase at two temperatures, 100 and 15K. The data set was collected from region A of the crystal. Third step of radiation damage

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97895
Spacegroup name	P 21 21 21
Unit cell lengths	50.161, 57.826, 74.726
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.732 - 1.401
R-factor	0.1093
Rwork	0.108
R-free	0.14210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gvk
RMSD bond length	0.011
RMSD bond angle	1.103
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	AMoRE
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.021	0.464
Number of reflections	43068
<I/σ(I)>	34.66	2.81
Completeness [%]	99.3	98.7
Redundancy	4.4	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	The initial concentration of the protein was 20 mg/ml in 10% glycerol solution. The reservoir contained a 250 mM Na2SO4. For cryo-protection, it was supplemented with 25% glycerol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K