1FJS

CRYSTAL STRUCTURE OF THE INHIBITOR ZK-807834 (CI-1031) COMPLEXED WITH FACTOR XA

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	1999-11-19
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
格子定数 [Å]	55.770, 71.960, 80.230
格子定数 [度]	90.00, 90.00, 90.00

精密化法

分解能	8.000 - 1.920
R因子	0.196 *
Rwork	0.196
R-free	0.25600
Structure solution method	DIRECT REPLACEMENT
Starting model (for MR)	1xka
結合長の平均二乗偏差(RMSD) [Å]	0.011
結合角の平均二乗偏差(RMSD) [度]	1.777 *
Data reduction software	X-GEN
Data scaling software	X-GEN
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	26.100	1.930
分解能 [Å] (高)	1.920 *	1.920 *
Rmerge_l_obs	0.054 *	0.260 *
Total number of observations	104166 *
独立反射数	29450
<I/σ(I)>	12.6	1.33
完全性 [%]	99.7 *	99.9 *
冗長性	3.6 *	3.7 *

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	Vapor diffusion, hanging drop *	8	295	Drop; 2 microliter, 12 mg/ml Factor Xa, 50 mM Tris pH 8.0, 75 mM NaCl + 2 microlter reservoir: Reservoir; 15-21% PEG-1500 and 10mM CaCl2, VAPOR DIFFUSION, temperature 295K

文献の結晶化試薬

ID	結晶ID	溶液	試薬名	濃度 (単位) (単位)	詳細
1	1	drop	inhibitor		3-fold excess
2	1	drop			1 equiv
3	1	drop	protein	12 (mg/ml)
4	1	reservoir	PEG1500	15-21 (%)
5	1	reservoir		10 (mM)