5R43

Crystal Structure of deuterated 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	68.859, 68.859, 96.489
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.050 - 1.000
R-factor	0.1155
Rwork	0.115
R-free	0.13190
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1gct
RMSD bond length	0.011
RMSD bond angle	1.571
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	1.040
High resolution limit [Å]	1.000	2.150	1.000
Rmerge	0.070	0.047	0.465
Total number of observations	1906448
Number of reflections	118425	13142	7353
<I/σ(I)>	18.8
Completeness [%]	94.5	99.8	59.5
Redundancy	16.1	18.1	2.5

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