1TM5

crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 M59A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-07-11
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	P 65 2 2
Unit cell lengths	93.781, 93.781, 185.758
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	81.650 - 1.450
R-factor	0.16173
Rwork	0.161
R-free	0.17892
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tm3
RMSD bond length	0.019
RMSD bond angle	1.880
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA)
Phasing software	EPMR
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall
Low resolution limit [Å]	81.650
High resolution limit [Å]	1.450
Number of reflections	81746
<I/σ(I)>	9.7
Completeness [%]	95.6
Redundancy	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	sodium citrate, isopropanol, PEG monomethyl ether 750, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K