3P7R

Radiation damage study of thermolysin - 100K structure C (4.9 MGy)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9393
Spacegroup name	P 61 2 2
Unit cell lengths	93.310, 93.310, 128.730
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.580 - 2.200
R-factor	0.1468
Rwork	0.144
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.461
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.583	38.547	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge	0.077	0.054	0.104
Total number of observations		3233	14403
Number of reflections	17397
<I/σ(I)>	18.2	11.4	6.9
Completeness [%]	99.8	98	100
Redundancy	5.6	5.1	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5	298	40% DMSO, pH 5.0, vapor diffusion, temperature 298K