9ZJQ

Human KLK3 following acylation by CDD-3290

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-D
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2025-05-18
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	48.081, 56.880, 105.243
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.460 - 2.200
R-factor	0.20043
Rwork	0.199
R-free	0.23168
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.674
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.102	0.041	0.532
Rmeas	0.114	0.046	0.623
Rpim	0.051	0.020	0.317
Total number of observations	132655
Number of reflections	15202	1405	1166
<I/σ(I)>	6.9
Completeness [%]	98.5	98.8	84.5
Redundancy	4.8	5	3.2
CC(1/2)	0.995	0.999	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	1.4 M sodium malonate pH 7.0. Protein (30 mg/mL) was co-crystallized as 1 uL sitting drop (1:1 protein:precipitant)