5R4A

Crystal Structure of deuterated gamma-Chymotrypsin at pH 9, room 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]	297
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	69.718, 69.718, 97.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.750 - 1.200
R-factor	0.1086
Rwork	0.108
R-free	0.12620
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1gct
RMSD bond length	0.013
RMSD bond angle	1.613
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	1.240
High resolution limit [Å]	1.200	2.590	1.200
Rmerge	0.089	0.057
Total number of observations	4494511
Number of reflections	75491	8005	7253
<I/σ(I)>	8.3
Completeness [%]	99.7	99.6	97.1
Redundancy	59.5	90	5.5

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