5R4B

Crystal Structure of deuterated gamma-Chymotrypsin at pH 9, 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	2010-07-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9
Spacegroup name	P 42 21 2
Unit cell lengths	69.149, 69.149, 96.024
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.110 - 1.050
R-factor	0.1261
Rwork	0.125
R-free	0.14610
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1gct
RMSD bond length	0.013
RMSD bond angle	1.745
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	0.131	0.111	0.721
Total number of observations	1789101
Number of reflections	106973	11431	9017
<I/σ(I)>	9.1
Completeness [%]	98.4	99.7	84
Redundancy	16.7	18.1	4.6

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