5R4C

Crystal Structure of 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	2010-11-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9
Spacegroup name	P 42 21 2
Unit cell lengths	69.978, 69.978, 97.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.820 - 1.150
R-factor	0.1133
Rwork	0.113
R-free	0.12350
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1gct
RMSD bond length	0.012
RMSD bond angle	1.597
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	1.190
High resolution limit [Å]	1.150	2.480	1.150
Rmerge	0.120	0.096
Total number of observations	7823706
Number of reflections	86175	9110	8450
<I/σ(I)>	10.2
Completeness [%]	100.0	99.9	99.8
Redundancy	90.8	111.7	12.4

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