5R45

Crystal Structure of gamma-Chymotrypsin at pH 7.5, cryo temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9
Spacegroup name	P 42 21 2
Unit cell lengths	68.461, 68.461, 96.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.900 - 1.050
R-factor	0.1205
Rwork	0.120
R-free	0.13580
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1gct
RMSD bond length	0.013
RMSD bond angle	1.654
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.090
High resolution limit [Å]	1.050	2.260	1.050
Rmerge	0.075	0.047	0.506
Total number of observations	1674604
Number of reflections	104273	11270	8103
<I/σ(I)>	18.4
Completeness [%]	97.2	99.6	76.6
Redundancy	16.1	18.6	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		297	45% saturated ammonium sulfate, 0.75% saturated cetyltrimethylammonium bromide, 100 mM sodium iodide; sodium malonate