1GXW

the 2.2 A resolution structure of thermolysin crystallized in presence of potassium thiocyanate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LURE BEAMLINE DW21B
Synchrotron site	LURE
Beamline	DW21B
Temperature [K]	283
Detector technology	IMAGE PLATE
Collection date	1999-07-15
Detector	MARRESEARCH
Spacegroup name	P 61 2 2
Unit cell lengths	93.170, 93.170, 130.630
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.000 * - 2.180
R-factor	0.163
Rwork	0.163
R-free	0.21400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8tln
RMSD bond length	0.007 *
RMSD bond angle	22.800 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.500 *	2.320
High resolution limit [Å]	2.180	2.180
Rmerge	0.086	0.241 *
Total number of observations	58898 *
Number of reflections	15898
<I/σ(I)>	7.3
Completeness [%]	92.2 *	82.7 *
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8.3	277 *	0.5MICROL HANGING DROP CONTAINING 87MG/ML OF THERMOLYSIN IN BUFFER A (50MM TRIS/HCL PH8.3, 1M KSCN, 20MM CACL2) WAS EQUILIBRATED AGAINST 740MICROL BUFFER A AND 260MICROL WATER (SALTING-IN METHOD), pH 8.30

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	87 (mg/ml)
2	1	reservoir	THAM	50 (mM)	pH8.3
3	1	reservoir	KSCN	1 (M)
4	1	reservoir		20 (mM)