1Y48

Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 R65A 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	2004-01-24
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	P 65 2 2
Unit cell lengths	93.751, 93.751, 185.248
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	81.650 - 1.840
R-factor	0.15684
Rwork	0.155
R-free	0.19623
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tm3
RMSD bond length	0.023
RMSD bond angle	1.878
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	EPMR
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall
Low resolution limit [Å]	81.650
High resolution limit [Å]	1.840
Number of reflections	40315
<I/σ(I)>	10.1
Completeness [%]	99.8
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	vapor diffusion, hanging drop, macroseeded	4.6	277	sodium citrate, isopropanol, PEG 2000, pH 4.6, vapor diffusion, hanging drop, macroseeded, temperature 277K