2VGC

GAMMA-CHYMOTRYPSIN D-PARA-CHLORO-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	1995-05
Detector	SIEMENS
Spacegroup name	P 42 21 2
Unit cell lengths	69.689, 69.689, 96.787
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.800
R-factor	0.2103
Rwork	0.210
R-free	0.25420 *
Structure solution method	DIRECT SOLUTION WITH KNOWN STRUCTURE
Starting model (for MR)	3gch
RMSD bond length	0.010
RMSD bond angle	26.820 *
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	1.880
High resolution limit [Å]	1.800	1.800
Rmerge	0.082 *
Number of reflections	22354
Completeness [%]	88.4 *	56.49
Redundancy	3.47

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)