4VGC

GAMMA-CHYMOTRYPSIN D-NAPHTHYL-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	287
Detector technology	AREA DETECTOR
Collection date	1995-04
Detector	SIEMENS
Spacegroup name	P 42 21 2
Unit cell lengths	69.890, 69.890, 96.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.100
R-factor	0.1938
Rwork	0.194
R-free	0.26790 *
Structure solution method	DIRECT SOLUTION WITH KNOWN STRUCTURE
Starting model (for MR)	3gch
RMSD bond length	0.011
RMSD bond angle	26.320 *
Data reduction software	XDS
Data scaling software	XDS
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	2.190
High resolution limit [Å]	2.100	2.100
Rmerge	0.075 *
Number of reflections	14525
Completeness [%]	89.7 *	49.4
Redundancy	5.34

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		Stoddard, B.L., (1990) Biochemistry, 29, 4871. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	chymotrypsin	15 (mg/ml)
2	1	1	sodium cacodylate	10 (mM)
3	1	1	cetyltrimethylammonium bromide	0.75 (%sat)
4	1	1	ammonium sulfate	45 (%sat)
5	1	2	ammonium sulfate	65 (%sat)