6DI8

Crystal structure of bovine alpha-chymotrypsin in space group P65

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-18
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 65
Unit cell lengths	126.810, 126.810, 122.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.132 - 1.859
R-factor	0.1904
Rwork	0.189
R-free	0.22520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q2k
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX ((dev_3084))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.550	29.550	1.890
High resolution limit [Å]	1.860	10.180	1.860
Rmerge	0.119	0.042	1.924
Rmeas	0.126	0.045	2.083
Rpim	0.041	0.014	0.779
Total number of observations	868057	5523	31308
Number of reflections	93385	579	4606
<I/σ(I)>	12.2	29.3	1
Completeness [%]	100.0	96.3	99.7
Redundancy	9.3	9.5	6.8
CC(1/2)	0.998	0.999	0.383

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	Protein (lyophilized powder, Worthington, code: CDTLCK) was dissolved in 0.1 M HEPES (pH 7.0) to a final concentration of 20mg/mL. Crystallisation condition was 2 M ammonium sulphate, with equal volume (1 uL) of protein and reservoir solution in the drop