3P7Q

Radiation damage study of thermolysin - 100K structure B (2.5 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	93.260, 93.260, 128.690
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.580 - 2.200
R-factor	0.149
Rwork	0.146
R-free	0.20550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.468
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]	31.580	38.519	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge	0.078	0.060	0.091
Total number of observations		3217	14449
Number of reflections	17380
<I/σ(I)>	18.1	10	7.4
Completeness [%]	99.9	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